Benzamide, N-(5-((5-((4-acetyl-1-piperazinyl)carbonyl)-4-methoxy-2-methylphenyl)thio)-2-thiazolyl)-4-(((1,2,2-trimethylpropyl)amino)methyl)-

Base Information

• Chemical Name: Benzamide, N-(5-((5-((4-acetyl-1-piperazinyl)carbonyl)-4-methoxy-2-methylphenyl)thio)-2-thiazolyl)-4-(((1,2,2-trimethylpropyl)amino)methyl)-
• CAS No.: 439575-02-7
• Molecular Formula: C₃₂H₄₁N₅O₄S₂
• Molecular Weight: 623.841
• UNII: 5V7VG25953
• ChEMBL ID: CHEMBL209148
• DSSTox Substance ID: DTXSID201025700
• Nikkaji Number: J2.091.892F
• Pharos Ligand ID: JMV1YT41DXL1
• Wikidata: Q27163261
• Mol file: 439575-02-7.mol

Synonyms:BMS-509744;439575-02-7;BMS 509744;N-(5-((5-(4-Acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl)thio)thiazol-2-yl)-4-(((3,3-dimethylbutan-2-yl)amino)methyl)benzamide;Benzamide, N-(5-((5-((4-acetyl-1-piperazinyl)carbonyl)-4-methoxy-2-methylphenyl)thio)-2-thiazolyl)-4-(((1,2,2-trimethylpropyl)amino)methyl)-;CHEMBL209148;5V7VG25953;N-[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-4-[(3,3-dimethylbutan-2-ylamino)methyl]benzamide;UNII-5V7VG25953;GTPL9994;SCHEMBL14460651;CHEBI:91404;DTXSID201025700;EX-A8208;BDBM50186460;BMS509744;compound 3 [PMID:16682193];AKOS025142036;NCGC00229512-01;NCGC00229512-02;NCGC00229512-04;NCGC00229512-07;HY-11092;Q27163261;N-(5-((5-((4-Acetyl-1-piperazinyl)carbonyl)-4-methoxy-2-methylphenyl)thio)-2-thiazolyl)-4-(((1,2,2-trimethylpropyl)amino)methyl)-benzamide;N-(5-(5-(1-acetylpiperazine-4-carbonyl)-4-methoxy-2-methylphenylthio)thiazol-2-yl)-4-((3,3-dimethylbutan-2-ylamino)methyl)benzamide;N-[5-[[5-[(4-Acetyl-1-piperazinyl)carbonyl]-4-methoxy-2-methylphenyl]thio]-2-thiazolyl]-4-[[(1,2,2-trimethylpropyl)amino]methyl]benzamide

Chemical Property of Benzamide, N-(5-((5-((4-acetyl-1-piperazinyl)carbonyl)-4-methoxy-2-methylphenyl)thio)-2-thiazolyl)-4-(((1,2,2-trimethylpropyl)amino)methyl)-

Chemical Property:

• PKA: 6.65±0.50(Predicted)
• PSA: 157.41000
• Density: 1.28
• LogP: 6.03180
• Solubility.: Soluble in DMSO
• XLogP3: 5.1
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 10
• Exact Mass: 623.25999715
• Heavy Atom Count: 43
• Complexity: 949

Purity/Quality:

99%, ^*data from raw suppliers

BMS 509744 ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC1=CC(=C(C=C1SC2=CN=C(S2)NC(=O)C3=CC=C(C=C3)CNC(C)C(C)(C)C)C(=O)N4CCN(CC4)C(=O)C)OC
• Uses: BMS 509744, is a potent and selective interleukin-2 inducible T cell kinase (ITK) inhibitor. It reduces HIV infection of primary CD4+ T cells, and in vitro.

Technology Process of Benzamide, N-(5-((5-((4-acetyl-1-piperazinyl)carbonyl)-4-methoxy-2-methylphenyl)thio)-2-thiazolyl)-4-(((1,2,2-trimethylpropyl)amino)methyl)-

There total 13 articles about Benzamide, N-(5-((5-((4-acetyl-1-piperazinyl)carbonyl)-4-methoxy-2-methylphenyl)thio)-2-thiazolyl)-4-(((1,2,2-trimethylpropyl)amino)methyl)- which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 79.0%

1-{4-[5-(2-amino-thiazol-5-ylsulfanyl)-2-methoxy-4-methyl-benzoyl]-piperazin-1-yl}-ethanone (439578-98-0) + C14H21NO2 → BMS-509744 (439575-02-7)

Guidance literature:

With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; In water; acetonitrile; at 80 - 85 ℃; for 5h; Reagent/catalyst; Temperature;

Reference yield:

5-mercapto-2-methoxy-4-methylbenzoic acid (439579-12-1) → BMS-509744 (439575-02-7)

Guidance literature:

Multi-step reaction with 4 steps

1: 87 percent / NaOMe / methanol / 0 - 20 °C

2: 78 percent / EDAC; HOAt; i-Pr₂NEt / tetrahydrofuran

3: i-Pr₂NEt / CH₂Cl₂ / 20 °C

4: methanol / Heating

With 1-hydroxy-7-aza-benzotriazole; sodium methylate; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; N-ethyl-N,N-diisopropylamine; In tetrahydrofuran; methanol; dichloromethane;

DOI:10.1016/j.bmcl.2006.04.060

Reference yield:

2-Amino-5-[(5-carbomethoxy-4-methoxy-2-methylphenyl)thio]thiazole (439579-02-9) → BMS-509744 (439575-02-7)

Guidance literature:

Multi-step reaction with 6 steps

1: DMAP / tetrahydrofuran

2: aq. NaOH / methanol

3: EDAC; HOAt; i-Pr₂NEt / tetrahydrofuran

4: TFA

5: i-Pr₂NEt / CH₂Cl₂ / 20 °C

6: methanol / Heating

With dmap; sodium hydroxide; 1-hydroxy-7-aza-benzotriazole; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; N-ethyl-N,N-diisopropylamine; trifluoroacetic acid; In tetrahydrofuran; methanol; dichloromethane;

DOI:10.1016/j.bmcl.2006.04.060

upstream raw materials:

N-[5-[[[3-[(4-acetylpiperazin-1-yl)carbonyl]-4-methoxy-6-methyl]phenyl]thio]thiazol-2-yl]-4-(chloromethyl)benzamide

2,2-dimethyl-1-methylpropylamine

5-mercapto-2-methoxy-4-methylbenzoic acid

2-Amino-5-[(5-carbomethoxy-4-methoxy-2-methylphenyl)thio]thiazole

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