N-(1-hydroxy-2-methylpropan-2-yl)-6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase ID: 505355
• Molecular Formular: C17H16F3N3O2S
• Molecular Mass: 383.3880496
• Monoisotopic Mass: 383.09153243
• SMILES: n12c(C(=O)NC(CO)(C)C)csc1nc(c2)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: OCC(NC(=O)c1csc2n1cc(n2)c1ccc(cc1)C(F)(F)F)(C)C
• InChI: InChI=1S/C17H16F3N3O2S/c1-16(2,9-24)22-14(25)13-8-26-15-21-12(7-23(13)15)10-3-5-11(6-4-10)17(18,19)20/h3-8,24H,9H2,1-2H3,(H,22,25)
• InChIKey: SXLANAKQGYXRDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-hydroxy-2-methylpropan-2-yl)-6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC Traditional name: N-(1-hydroxy-2-methylpropan-2-yl)-6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• Synonyms: N-(2-hydroxy-1,1-dimethylethyl)-6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.644172
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.703918
• LogD (pH = 7.4): 2.7055216
• Log P: 2.705542
• Molar Refractivity: 103.4522 cm^3
• Polarizability: 34.86998 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: 3.66
• LOG S: -5.81
• Polar Surface Area: 66.63 Å^2
• Rotatable Bonds: 4