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

• ChemBase ID: 455036
• Molecular Formular: C19H19F3N4OS
• Molecular Mass: 408.4405696
• Monoisotopic Mass: 408.12316691
• SMILES: c1(n2c(nc(c2)c2ccc(C(F)(F)F)cc2)sc1)C(=O)N(C1CN(CC1)C)C
• Canonical SMILES: CN1CCC(C1)N(C(=O)c1csc2n1cc(n2)c1ccc(cc1)C(F)(F)F)C
• InChI: InChI=1S/C19H19F3N4OS/c1-24-8-7-14(9-24)25(2)17(27)16-11-28-18-23-15(10-26(16)18)12-3-5-13(6-4-12)19(20,21)22/h3-6,10-11,14H,7-9H2,1-2H3
• InChIKey: PJYXNHSNWJTANF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-(1-methylpyrrolidin-3-yl)-6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC Traditional name: N-methyl-N-(1-methylpyrrolidin-3-yl)-6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• Synonyms: N-methyl-N-(1-methyl-3-pyrrolidinyl)-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): 0.4126147
• LogD (pH = 7.4): 2.1790936
• Log P: 2.889015
• Molar Refractivity: 113.5853 cm^3
• Polarizability: 38.651863 Å^3
• Polar Surface Area: 40.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.31
• LOG S: -4.65
• Polar Surface Area: 40.85 Å^2
• Rotatable Bonds: 3