5-benzamido-1-cyclopentyl-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-1H-1,3-benzodiazole-7-carboxamide

• ChemBase ID: 438790
• Molecular Formular: C26H28N6O2S
• Molecular Mass: 488.60452
• Monoisotopic Mass: 488.19944517
• SMILES: c1(c2n(cnc2cc(NC(=O)c2ccccc2)c1)C1CCCC1)C(=O)NCCSc1n(ccn1)C
• Canonical SMILES: O=C(c1cc(NC(=O)c2ccccc2)cc2c1n(cn2)C1CCCC1)NCCSc1nccn1C
• InChI: InChI=1S/C26H28N6O2S/c1-31-13-11-28-26(31)35-14-12-27-25(34)21-15-19(30-24(33)18-7-3-2-4-8-18)16-22-23(21)32(17-29-22)20-9-5-6-10-20/h2-4,7-8,11,13,15-17,20H,5-6,9-10,12,14H2,1H3,(H,27,34)(H,30,33)
• InChIKey: HOGWPOIPSJQEGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-benzamido-1-cyclopentyl-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-1H-1,3-benzodiazole-7-carboxamide
• IUPAC Traditional name: 6-benzamido-3-cyclopentyl-N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}-1,3-benzodiazole-4-carboxamide
• Synonyms: 5-(benzoylamino)-1-cyclopentyl-N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}-1H-benzimidazole-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.615289
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.719695
• LogD (pH = 7.4): 3.9599805
• Log P: 3.9637918
• Molar Refractivity: 140.1629 cm^3
• Polarizability: 53.40648 Å^3
• Polar Surface Area: 93.84 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 4.36
• LOG S: -8.07
• Polar Surface Area: 93.84 Å^2
• Rotatable Bonds: 8