2-[3-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-1,3-thiazole-4-carboxamide

• ChemBase ID: 499530
• Molecular Formular: C16H17N5OS
• Molecular Mass: 327.40408
• Monoisotopic Mass: 327.11538119
• SMILES: c1(nc(cs1)C(=O)N)N1CC(c2nc3c([nH]2)cccc3)CCC1
• Canonical SMILES: NC(=O)c1csc(n1)N1CCCC(C1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C16H17N5OS/c17-14(22)13-9-23-16(20-13)21-7-3-4-10(8-21)15-18-11-5-1-2-6-12(11)19-15/h1-2,5-6,9-10H,3-4,7-8H2,(H2,17,22)(H,18,19)
• InChIKey: NXXBWDFZOLCKLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: 2-[3-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-1,3-thiazole-4-carboxamide
• Synonyms: 2-[3-(1H-benzimidazol-2-yl)-1-piperidinyl]-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.272915
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9857037
• LogD (pH = 7.4): 2.4825883
• Log P: 2.4957557
• Molar Refractivity: 88.8681 cm^3
• Polarizability: 34.39582 Å^3
• Polar Surface Area: 87.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.66
• LOG S: -2.15
• Polar Surface Area: 87.9 Å^2
• Rotatable Bonds: 3