N-{[4-(1H-1,3-benzodiazol-2-yl)cyclohexyl]methyl}-2-methyl-1,3-thiazole-4-carboxamide

• ChemBase ID: 697545
• Molecular Formular: C19H22N4OS
• Molecular Mass: 354.46918
• Monoisotopic Mass: 354.15143234
• SMILES: c1(nc(sc1)C)C(=O)NCC1CCC(c2nc3c([nH]2)cccc3)CC1
• Canonical SMILES: Cc1scc(n1)C(=O)NCC1CCC(CC1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C19H22N4OS/c1-12-21-17(11-25-12)19(24)20-10-13-6-8-14(9-7-13)18-22-15-4-2-3-5-16(15)23-18/h2-5,11,13-14H,6-10H2,1H3,(H,20,24)(H,22,23)
• InChIKey: WNQHHAJVARROAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(1H-1,3-benzodiazol-2-yl)cyclohexyl]methyl}-2-methyl-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: N-{[4-(1H-1,3-benzodiazol-2-yl)cyclohexyl]methyl}-2-methyl-1,3-thiazole-4-carboxamide
• Synonyms: N-{[4-(1H-benzimidazol-2-yl)cyclohexyl]methyl}-2-methyl-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.401623
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5680075
• LogD (pH = 7.4): 3.1407938
• Log P: 3.1582122
• Molar Refractivity: 98.0606 cm^3
• Polarizability: 38.697815 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.58
• LOG S: -3.99
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 4