N-(1H-1,3-benzodiazol-2-ylmethyl)-6-(2-methylphenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase ID: 420661
• Molecular Formular: C21H17N5OS
• Molecular Mass: 387.45758
• Monoisotopic Mass: 387.11538119
• SMILES: n12c(nc(c2)c2c(C)cccc2)scc1C(=O)NCc1nc2c([nH]1)cccc2
• Canonical SMILES: Cc1ccccc1c1cn2c(n1)scc2C(=O)NCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C21H17N5OS/c1-13-6-2-3-7-14(13)17-11-26-18(12-28-21(26)25-17)20(27)22-10-19-23-15-8-4-5-9-16(15)24-19/h2-9,11-12H,10H2,1H3,(H,22,27)(H,23,24)
• InChIKey: JDDUAYKAMJNFDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-1,3-benzodiazol-2-ylmethyl)-6-(2-methylphenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC Traditional name: N-(1H-1,3-benzodiazol-2-ylmethyl)-6-(2-methylphenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• Synonyms: N-(1H-benzimidazol-2-ylmethyl)-6-(2-methylphenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.474921
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.290541
• LogD (pH = 7.4): 3.4160535
• Log P: 3.417963
• Molar Refractivity: 120.0205 cm^3
• Polarizability: 43.28794 Å^3
• Polar Surface Area: 75.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.22
• LOG S: -6.46
• Polar Surface Area: 75.08 Å^2
• Rotatable Bonds: 4