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

• ChemBase ID: 545226
• Molecular Formular: C20H20F3N3O2S
• Molecular Mass: 423.4519096
• Monoisotopic Mass: 423.12283256
• SMILES: n12c(nc(c2)c2cc(C(F)(F)F)ccc2)scc1C(=O)NCC1(O)CCCCC1
• Canonical SMILES: O=C(c1csc2n1cc(n2)c1cccc(c1)C(F)(F)F)NCC1(O)CCCCC1
• InChI: InChI=1S/C20H20F3N3O2S/c21-20(22,23)14-6-4-5-13(9-14)15-10-26-16(11-29-18(26)25-15)17(27)24-12-19(28)7-2-1-3-8-19/h4-6,9-11,28H,1-3,7-8,12H2,(H,24,27)
• InChIKey: SRTHRFRMYVOEDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.299303
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.7298026
• LogD (pH = 7.4): 3.731409
• Log P: 3.7314296
• Molar Refractivity: 115.299 cm^3
• Polarizability: 39.62617 Å^3
• Polar Surface Area: 66.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.97
• LOG S: -7.2
• Polar Surface Area: 66.63 Å^2
• Rotatable Bonds: 4