N-methyl-N-[1-(pyridin-2-yl)ethyl]-6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase ID: 744793
• Molecular Formular: C21H17F3N4OS
• Molecular Mass: 430.4460896
• Monoisotopic Mass: 430.10751684
• SMILES: c1(n2c(nc(c2)c2ccc(C(F)(F)F)cc2)sc1)C(=O)N(C(c1ncccc1)C)C
• Canonical SMILES: CN(C(=O)c1csc2n1cc(n2)c1ccc(cc1)C(F)(F)F)C(c1ccccn1)C
• InChI: InChI=1S/C21H17F3N4OS/c1-13(16-5-3-4-10-25-16)27(2)19(29)18-12-30-20-26-17(11-28(18)20)14-6-8-15(9-7-14)21(22,23)24/h3-13H,1-2H3
• InChIKey: VFWLUPCQCQDNTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[1-(pyridin-2-yl)ethyl]-6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC Traditional name: N-methyl-N-[1-(pyridin-2-yl)ethyl]-6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• Synonyms: N-methyl-N-[1-(2-pyridinyl)ethyl]-6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.0630946
• LogD (pH = 7.4): 4.078999
• Log P: 4.0792055
• Molar Refractivity: 119.427 cm^3
• Polarizability: 40.997555 Å^3
• Polar Surface Area: 50.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.65
• LOG S: -6.84
• Polar Surface Area: 50.5 Å^2
• Rotatable Bonds: 4