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

• ChemBase ID: 449680
• Molecular Formular: C21H16FN5OS
• Molecular Mass: 405.4480432
• Monoisotopic Mass: 405.10595938
• SMILES: n12c(C(=O)N(Cc3nc4c([nH]3)cccc4)C)csc1nc(c2)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1cn2c(n1)scc2C(=O)N(Cc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C21H16FN5OS/c1-26(11-19-23-15-7-2-3-8-16(15)24-19)20(28)18-12-29-21-25-17(10-27(18)21)13-5-4-6-14(22)9-13/h2-10,12H,11H2,1H3,(H,23,24)
• InChIKey: AJIDEVLBSARWII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.4691
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1449363
• LogD (pH = 7.4): 3.2690344
• Log P: 3.2709196
• Molar Refractivity: 120.0924 cm^3
• Polarizability: 43.00375 Å^3
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.52
• LOG S: -6.43
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 4