N-(5-cyano-1,3-thiazol-2-yl)-4-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}benzamide

• ChemBase ID: 346996
• Molecular Formular: C16H16N4O2S
• Molecular Mass: 328.38884
• Monoisotopic Mass: 328.09939677
• SMILES: c1(NC(=O)c2ccc(CN3C[C@H](CC3)O)cc2)ncc(s1)C#N
• Canonical SMILES: N#Cc1cnc(s1)NC(=O)c1ccc(cc1)CN1CC[C@@H](C1)O
• InChI: InChI=1S/C16H16N4O2S/c17-7-14-8-18-16(23-14)19-15(22)12-3-1-11(2-4-12)9-20-6-5-13(21)10-20/h1-4,8,13,21H,5-6,9-10H2,(H,18,19,22)/t13-/m0/s1
• InChIKey: CPZOBJIWKAEDSL-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-cyano-1,3-thiazol-2-yl)-4-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}benzamide
• IUPAC Traditional name: N-(5-cyano-1,3-thiazol-2-yl)-4-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}benzamide
• Synonyms: N-(5-cyano-1,3-thiazol-2-yl)-4-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.050487
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2615148
• LogD (pH = 7.4): 0.49321458
• Log P: 1.5962056
• Molar Refractivity: 89.1805 cm^3
• Polarizability: 33.229996 Å^3
• Polar Surface Area: 89.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.72
• LOG S: -2.48
• Polar Surface Area: 89.25 Å^2
• Rotatable Bonds: 4