N-(propan-2-yl)-2-({6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazol-3-yl}formamido)acetamide

• ChemBase ID: 793933
• Molecular Formular: C18H17F3N4O2S
• Molecular Mass: 410.4133896
• Monoisotopic Mass: 410.10243146
• SMILES: n12c(nc(c2)c2ccc(C(F)(F)F)cc2)scc1C(=O)NCC(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)CNC(=O)c1csc2n1cc(n2)c1ccc(cc1)C(F)(F)F)C
• InChI: InChI=1S/C18H17F3N4O2S/c1-10(2)23-15(26)7-22-16(27)14-9-28-17-24-13(8-25(14)17)11-3-5-12(6-4-11)18(19,20)21/h3-6,8-10H,7H2,1-2H3,(H,22,27)(H,23,26)
• InChIKey: OCNLHVQBAKDEJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(propan-2-yl)-2-({6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazol-3-yl}formamido)acetamide
• IUPAC Traditional name: N-isopropyl-2-({6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazol-3-yl}formamido)acetamide
• Synonyms: N-[2-(isopropylamino)-2-oxoethyl]-6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.595842
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3649743
• LogD (pH = 7.4): 2.3665717
• Log P: 2.3665922
• Molar Refractivity: 110.0738 cm^3
• Polarizability: 37.319435 Å^3
• Polar Surface Area: 75.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.78
• LOG S: -5.42
• Polar Surface Area: 75.5 Å^2
• Rotatable Bonds: 6