[5-(2-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]pyrrolidin-1-yl]methanone

Base Information

• Chemical Name: [5-(2-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]pyrrolidin-1-yl]methanone
• CAS No.: 483313-22-0
• Molecular Formula: C24H21FN4O2S
• Molecular Weight: 448.51
• European Community (EC) Number: 809-379-4
• DSSTox Substance ID: DTXSID90436738
• Nikkaji Number: J3.502.628B
• Wikidata: Q27088735
• Pharos Ligand ID: NPAR4CZKQA4M
• ChEMBL ID: CHEMBL2110363
• Mol file: 483313-22-0.mol

Synonyms:1-(5-(2-fluoro-phenyl)-2-methyl-thiazol-4-yl)-1-((S)-2-(5-phenyl-(1,3,4)oxadiazol-2-ylmethyl)-pyrrolidin-1-yl)-methanone;SB-674042;SB674042

Chemical Property of [5-(2-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]pyrrolidin-1-yl]methanone

Chemical Property:

• Boiling Point: 655.9±65.0 °C(Predicted)
• PKA: 0.74±0.10(Predicted)
• PSA: 100.36000
• Density: 1.326±0.06 g/cm3(Predicted)
• LogP: 5.09280
• Storage Temp.: 2-8°C
• Solubility.: DMSO: soluble10mg/mL, clear
• XLogP3: 4.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 448.13692526
• Heavy Atom Count: 32
• Complexity: 652

Purity/Quality:

98%,99%, ^*data from raw suppliers

SB 674042 ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 22

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=NC(=C(S1)C2=CC=CC=C2F)C(=O)N3CCCC3CC4=NN=C(O4)C5=CC=CC=C5
• Isomeric SMILES: CC1=NC(=C(S1)C2=CC=CC=C2F)C(=O)N3CCC[C@H]3CC4=NN=C(O4)C5=CC=CC=C5
• Uses: SB 674042 is a novel nonpeptide antagonist to OX-1.