(2S)-4-methyl-2-({6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazol-3-yl}formamido)pentanamide

• ChemBase ID: 573277
• Molecular Formular: C19H19F3N4O2S
• Molecular Mass: 424.4399696
• Monoisotopic Mass: 424.11808153
• SMILES: n12c(C(=O)N[C@H](C(=O)N)CC(C)C)csc1nc(c2)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: CC(C[C@@H](C(=O)N)NC(=O)c1csc2n1cc(n2)c1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C19H19F3N4O2S/c1-10(2)6-13(16(23)27)24-17(28)15-9-29-18-25-14(8-26(15)18)11-4-3-5-12(7-11)19(20,21)22/h3-5,7-10,13H,6H2,1-2H3,(H2,23,27)(H,24,28)/t13-/m0/s1
• InChIKey: QHNIFHZMTLEFPE-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-methyl-2-({6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazol-3-yl}formamido)pentanamide
• IUPAC Traditional name: (2S)-4-methyl-2-({6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazol-3-yl}formamido)pentanamide
• Synonyms: N-[(1S)-1-(aminocarbonyl)-3-methylbutyl]-6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.93016
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.1908002
• LogD (pH = 7.4): 3.192387
• Log P: 3.1924074
• Molar Refractivity: 114.1772 cm^3
• Polarizability: 39.138744 Å^3
• Polar Surface Area: 89.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.16
• LOG S: -5.59
• Polar Surface Area: 89.49 Å^2
• Rotatable Bonds: 5