(2S)-3-methyl-2-({6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazol-3-yl}formamido)butanamide

• ChemBase ID: 747629
• Molecular Formular: C18H17F3N4O2S
• Molecular Mass: 410.4133896
• Monoisotopic Mass: 410.10243146
• SMILES: n12c(C(=O)N[C@H](C(=O)N)C(C)C)csc1nc(c2)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: CC([C@@H](C(=O)N)NC(=O)c1csc2n1cc(n2)c1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C18H17F3N4O2S/c1-9(2)14(15(22)26)24-16(27)13-8-28-17-23-12(7-25(13)17)10-4-3-5-11(6-10)18(19,20)21/h3-9,14H,1-2H3,(H2,22,26)(H,24,27)/t14-/m0/s1
• InChIKey: XFTLDYUPESXVTA-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-methyl-2-({6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazol-3-yl}formamido)butanamide
• IUPAC Traditional name: (2S)-3-methyl-2-({6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazol-3-yl}formamido)butanamide
• Synonyms: N-[(1S)-1-(aminocarbonyl)-2-methylpropyl]-6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.906245
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.8241866
• LogD (pH = 7.4): 2.8257723
• Log P: 2.8257926
• Molar Refractivity: 109.4992 cm^3
• Polarizability: 37.320324 Å^3
• Polar Surface Area: 89.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.63
• LOG S: -5.25
• Polar Surface Area: 89.49 Å^2
• Rotatable Bonds: 4