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

• ChemBase ID: 634841
• Molecular Formular: C18H13F3N4OS2
• Molecular Mass: 422.4472296
• Monoisotopic Mass: 422.04828772
• SMILES: n12c(C(=O)N(Cc3nccs3)C)csc1nc(c2)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: CN(C(=O)c1csc2n1cc(n2)c1ccc(cc1)C(F)(F)F)Cc1nccs1
• InChI: InChI=1S/C18H13F3N4OS2/c1-24(9-15-22-6-7-27-15)16(26)14-10-28-17-23-13(8-25(14)17)11-2-4-12(5-3-11)18(19,20)21/h2-8,10H,9H2,1H3
• InChIKey: SJYXHWRXHSBJIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-(1,3-thiazol-2-ylmethyl)-6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC Traditional name: N-methyl-N-(1,3-thiazol-2-ylmethyl)-6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• Synonyms: N-methyl-N-(1,3-thiazol-2-ylmethyl)-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): 3.3768144
• LogD (pH = 7.4): 3.3785782
• Log P: 3.3786008
• Molar Refractivity: 112.1476 cm^3
• Polarizability: 37.963776 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: 3.18
• LOG S: -6.07
• Polar Surface Area: 50.5 Å^2
• Rotatable Bonds: 4