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

• ChemBase ID: 342197
• Molecular Formular: C16H16FN3OS
• Molecular Mass: 317.3811432
• Monoisotopic Mass: 317.09981137
• SMILES: n12c(C(=O)NC(CC)C)csc1nc(c2)c1cc(F)ccc1
• Canonical SMILES: CCC(NC(=O)c1csc2n1cc(n2)c1cccc(c1)F)C
• InChI: InChI=1S/C16H16FN3OS/c1-3-10(2)18-15(21)14-9-22-16-19-13(8-20(14)16)11-5-4-6-12(17)7-11/h4-10H,3H2,1-2H3,(H,18,21)
• InChIKey: JNFXWJDQPSGWTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(butan-2-yl)-6-(3-fluorophenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC Traditional name: 6-(3-fluorophenyl)-N-(sec-butyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• Synonyms: N-(sec-butyl)-6-(3-fluorophenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.1258545
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2576547
• LogD (pH = 7.4): 3.259231
• Log P: 3.259251
• Molar Refractivity: 96.037 cm^3
• Polarizability: 32.794823 Å^3
• Polar Surface Area: 46.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.14
• LOG S: -5.49
• Polar Surface Area: 46.4 Å^2
• Rotatable Bonds: 3