5-benzamido-1-cyclopentyl-N-[1-(1,3-thiazol-2-yl)ethyl]-1H-1,3-benzodiazole-7-carboxamide

• ChemBase ID: 372732
• Molecular Formular: C25H25N5O2S
• Molecular Mass: 459.5633
• Monoisotopic Mass: 459.17289607
• SMILES: c1(c2n(cnc2cc(NC(=O)c2ccccc2)c1)C1CCCC1)C(=O)NC(c1nccs1)C
• Canonical SMILES: O=C(c1cc(NC(=O)c2ccccc2)cc2c1n(cn2)C1CCCC1)NC(c1nccs1)C
• InChI: InChI=1S/C25H25N5O2S/c1-16(25-26-11-12-33-25)28-24(32)20-13-18(29-23(31)17-7-3-2-4-8-17)14-21-22(20)30(15-27-21)19-9-5-6-10-19/h2-4,7-8,11-16,19H,5-6,9-10H2,1H3,(H,28,32)(H,29,31)
• InChIKey: YOKVXKDUNGGSHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-benzamido-1-cyclopentyl-N-[1-(1,3-thiazol-2-yl)ethyl]-1H-1,3-benzodiazole-7-carboxamide
• IUPAC Traditional name: 6-benzamido-3-cyclopentyl-N-[1-(1,3-thiazol-2-yl)ethyl]-1,3-benzodiazole-4-carboxamide
• Synonyms: 5-(benzoylamino)-1-cyclopentyl-N-[1-(1,3-thiazol-2-yl)ethyl]-1H-benzimidazole-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.609602
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.9637208
• LogD (pH = 7.4): 4.028369
• Log P: 4.0292797
• Molar Refractivity: 129.4289 cm^3
• Polarizability: 49.53898 Å^3
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.08
• LOG S: -7.04
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 6