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

• ChemBase ID: 566428
• Molecular Formular: C17H18FN3O2S
• Molecular Mass: 347.4071232
• Monoisotopic Mass: 347.11037605
• SMILES: n12c(nc(c2)c2cc(F)ccc2)scc1C(=O)NCC(CO)(C)C
• Canonical SMILES: OCC(CNC(=O)c1csc2n1cc(n2)c1cccc(c1)F)(C)C
• InChI: InChI=1S/C17H18FN3O2S/c1-17(2,10-22)9-19-15(23)14-8-24-16-20-13(7-21(14)16)11-4-3-5-12(18)6-11/h3-8,22H,9-10H2,1-2H3,(H,19,23)
• InChIKey: ZFISOIQPCCZKDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(3-fluorophenyl)-N-(3-hydroxy-2,2-dimethylpropyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC Traditional name: 6-(3-fluorophenyl)-N-(3-hydroxy-2,2-dimethylpropyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• Synonyms: 6-(3-fluorophenyl)-N-(3-hydroxy-2,2-dimethylpropyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.741531
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.303282
• LogD (pH = 7.4): 2.3048584
• Log P: 2.3048787
• Molar Refractivity: 102.2626 cm^3
• Polarizability: 35.276634 Å^3
• Polar Surface Area: 66.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.33
• LOG S: -4.96
• Polar Surface Area: 66.63 Å^2
• Rotatable Bonds: 5