N-[(1r,4r)-4-hydroxycyclohexyl]-6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase ID: 492480
• Molecular Formular: C19H18F3N3O2S
• Molecular Mass: 409.4253296
• Monoisotopic Mass: 409.10718249
• SMILES: n12c(C(=O)N[C@@H]3CC[C@H](CC3)O)csc1nc(c2)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)NC(=O)c1csc2n1cc(n2)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H18F3N3O2S/c20-19(21,22)12-3-1-2-11(8-12)15-9-25-16(10-28-18(25)24-15)17(27)23-13-4-6-14(26)7-5-13/h1-3,8-10,13-14,26H,4-7H2,(H,23,27)/t13-,14-
• InChIKey: DMIMDXXTDAAYOX-HDJSIYSDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1r,4r)-4-hydroxycyclohexyl]-6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC Traditional name: N-[(1r,4r)-4-hydroxycyclohexyl]-6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• Synonyms: N-(trans-4-hydroxycyclohexyl)-6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.885172
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.1094224
• LogD (pH = 7.4): 3.111024
• Log P: 3.1110444
• Molar Refractivity: 110.7866 cm^3
• Polarizability: 37.805252 Å^3
• Polar Surface Area: 66.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.45
• LOG S: -6.6
• Polar Surface Area: 66.63 Å^2
• Rotatable Bonds: 3