2-methyl-N-[1-(thian-4-yl)piperidin-4-yl]-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 495589
• Molecular Formular: C19H26N4OS
• Molecular Mass: 358.50094
• Monoisotopic Mass: 358.18273247
• SMILES: n1c([nH]c2c1cc(C(=O)NC1CCN(CC1)C1CCSCC1)cc2)C
• Canonical SMILES: O=C(c1ccc2c(c1)nc([nH]2)C)NC1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C19H26N4OS/c1-13-20-17-3-2-14(12-18(17)21-13)19(24)22-15-4-8-23(9-5-15)16-6-10-25-11-7-16/h2-3,12,15-16H,4-11H2,1H3,(H,20,21)(H,22,24)
• InChIKey: NBVFZULAXOJLRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-[1-(thian-4-yl)piperidin-4-yl]-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: 2-methyl-N-[1-(thian-4-yl)piperidin-4-yl]-1H-1,3-benzodiazole-5-carboxamide
• Synonyms: 2-methyl-N-[1-(tetrahydro-2H-thiopyran-4-yl)piperidin-4-yl]-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.213216
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.2982018
• LogD (pH = 7.4): -0.650436
• Log P: 1.3363514
• Molar Refractivity: 103.2885 cm^3
• Polarizability: 40.79259 Å^3
• Polar Surface Area: 61.02 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: 1.42
• LOG S: -3.03
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 3