6-(2-fluorophenyl)-N-[(3S)-2-oxoazepan-3-yl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase ID: 357570
• Molecular Formular: C18H17FN4O2S
• Molecular Mass: 372.4165832
• Monoisotopic Mass: 372.10562502
• SMILES: n12c(C(=O)N[C@@H]3C(=O)NCCCC3)csc1nc(c2)c1c(F)cccc1
• Canonical SMILES: O=C1NCCCC[C@@H]1NC(=O)c1csc2n1cc(n2)c1ccccc1F
• InChI: InChI=1S/C18H17FN4O2S/c19-12-6-2-1-5-11(12)14-9-23-15(10-26-18(23)22-14)17(25)21-13-7-3-4-8-20-16(13)24/h1-2,5-6,9-10,13H,3-4,7-8H2,(H,20,24)(H,21,25)/t13-/m0/s1
• InChIKey: QNTRIFWMVBIEJR-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-fluorophenyl)-N-[(3S)-2-oxoazepan-3-yl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC Traditional name: 6-(2-fluorophenyl)-N-[(3S)-2-oxoazepan-3-yl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• Synonyms: 6-(2-fluorophenyl)-N-[(3S)-2-oxo-3-azepanyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.3217745
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9191362
• LogD (pH = 7.4): 1.9203688
• Log P: 1.920385
• Molar Refractivity: 107.0364 cm^3
• Polarizability: 37.008167 Å^3
• Polar Surface Area: 75.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.99
• LOG S: -4.11
• Polar Surface Area: 75.5 Å^2
• Rotatable Bonds: 3