(2S)-2-{[6-(2-fluorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]formamido}-4-methylpentanamide

• ChemBase ID: 451661
• Molecular Formular: C18H19FN4O2S
• Molecular Mass: 374.4324632
• Monoisotopic Mass: 374.12127509
• SMILES: n12c(C(=O)N[C@H](C(=O)N)CC(C)C)csc1nc(c2)c1c(F)cccc1
• Canonical SMILES: CC(C[C@@H](C(=O)N)NC(=O)c1csc2n1cc(n2)c1ccccc1F)C
• InChI: InChI=1S/C18H19FN4O2S/c1-10(2)7-13(16(20)24)21-17(25)15-9-26-18-22-14(8-23(15)18)11-5-3-4-6-12(11)19/h3-6,8-10,13H,7H2,1-2H3,(H2,20,24)(H,21,25)/t13-/m0/s1
• InChIKey: PFEKIGBJNDZHPT-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.801892
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4560127
• LogD (pH = 7.4): 2.457245
• Log P: 2.4572608
• Molar Refractivity: 108.4199 cm^3
• Polarizability: 37.72454 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: 3.42
• LOG S: -4.38
• Polar Surface Area: 89.49 Å^2
• Rotatable Bonds: 5