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

• ChemBase ID: 690425
• Molecular Formular: C17H16F3N3O3S
• Molecular Mass: 399.3874496
• Monoisotopic Mass: 399.08644705
• SMILES: n12c(C(=O)NC(CO)(CO)C)csc1nc(c2)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: OCC(NC(=O)c1csc2n1cc(n2)c1cccc(c1)C(F)(F)F)(CO)C
• InChI: InChI=1S/C17H16F3N3O3S/c1-16(8-24,9-25)22-14(26)13-7-27-15-21-12(6-23(13)15)10-3-2-4-11(5-10)17(18,19)20/h2-7,24-25H,8-9H2,1H3,(H,22,26)
• InChIKey: VALIWIZWIQFNRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 86.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.331841
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.6570191
• LogD (pH = 7.4): 1.6586118
• Log P: 1.6586322
• Molar Refractivity: 104.9959 cm^3
• Polarizability: 35.56382 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 86.86 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 3
• Log P: 3.52
• LOG S: -5.12