1-Piperazinecarboxamide, N-phenyl-4-(3-phenyl-1,2,4-thiadiazol-5-yl)-

Base Information

• Chemical Name: 1-Piperazinecarboxamide, N-phenyl-4-(3-phenyl-1,2,4-thiadiazol-5-yl)-
• CAS No.: 681136-29-8
• Molecular Formula: C19H19N5OS
• Molecular Weight: 365.459
• UNII: 62521S57AU
• DSSTox Substance ID: DTXSID00384599
• Nikkaji Number: J2.907.829G
• Wikidata: Q27894028
• Pharos Ligand ID: 2X3SQQ8VDLG9
• ChEMBL ID: CHEMBL460273
• Mol file: 681136-29-8.mol

Synonyms:4-(3-phenyl-(1,2,4)-thiadiazol-5-yl)piperazine-1-carboxylic acid phenylamide;JNJ-1661010

Chemical Property of 1-Piperazinecarboxamide, N-phenyl-4-(3-phenyl-1,2,4-thiadiazol-5-yl)-

Chemical Property:

• PKA: 13.94±0.70(Predicted)
• PSA: 89.60000
• Density: 1.340±0.06 g/cm3(Predicted)
• LogP: 3.63510
• Storage Temp.: Store at +4°C
• Solubility.: DMSO: ≥28mg/mL
• XLogP3: 3.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 365.13103142
• Heavy Atom Count: 26
• Complexity: 459

Purity/Quality:

97% ^*data from raw suppliers

JNJ-1661010 ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CN(CCN1C2=NC(=NS2)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4
• Description: JNJ-1661010 (681136-29-8) is a potent and selective FAAH inhibitor. Initially forms a covalent adduct with FAAH but is slowly released, IC50 = 12 nM. 100-fold selectivity for FAAH-1 over FAAH-2. Cell permeable and active in vivo. JNJ-1661010 displays analgesic activity in various animal models.
• Uses: JNJ-1661010, is used to examine the contribution of endocannabinoid signaling in experimental fibrosis. In biological studies, JNJ 1661010 had shown to elevate the levels of arachidonoyl ethanolamide (AEA) in rat brains.

Technology Process of 1-Piperazinecarboxamide, N-phenyl-4-(3-phenyl-1,2,4-thiadiazol-5-yl)-

There total 2 articles about 1-Piperazinecarboxamide, N-phenyl-4-(3-phenyl-1,2,4-thiadiazol-5-yl)- 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: 80.4%

1-(3-phenyl-[1,2,4]thiadiazol-5-yl)piperazine (306935-14-8) + phenyl isocyanate (103-71-9) → N-phenyl-4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxamide (681136-29-8)

Guidance literature:

With triethylamine; In tetrahydrofuran; at 0 - 20 ℃; for 3h;

Reference yield:

4-(3-Chloro-[1,2,4]thiadiazol-5-yl)-piperazine-1-carboxylic acid phenylamide (918135-62-3) + phenylboronic acid (98-80-6) → N-phenyl-4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxamide (681136-29-8)

Guidance literature:

Product distribution / selectivity;

upstream raw materials:

1-(3-phenyl-[1,2,4]thiadiazol-5-yl)piperazine

phenyl isocyanate

4-(3-Chloro-[1,2,4]thiadiazol-5-yl)-piperazine-1-carboxylic acid phenylamide

phenylboronic acid