N-ethyl-6-(3-fluorophenyl)-N-[(1R,2R)-2-hydroxycyclohexyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase ID: 364377
• Molecular Formular: C20H22FN3O2S
• Molecular Mass: 387.4709832
• Monoisotopic Mass: 387.14167618
• SMILES: c1(n2c(nc(c2)c2cc(F)ccc2)sc1)C(=O)N([C@H]1[C@H](O)CCCC1)CC
• Canonical SMILES: CCN(C(=O)c1csc2n1cc(n2)c1cccc(c1)F)[C@@H]1CCCC[C@H]1O
• InChI: InChI=1S/C20H22FN3O2S/c1-2-23(16-8-3-4-9-18(16)25)19(26)17-12-27-20-22-15(11-24(17)20)13-6-5-7-14(21)10-13/h5-7,10-12,16,18,25H,2-4,8-9H2,1H3/t16-,18-/m1/s1
• InChIKey: UOMAFDLRZNFKDV-SJLPKXTDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-6-(3-fluorophenyl)-N-[(1R,2R)-2-hydroxycyclohexyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC Traditional name: N-ethyl-6-(3-fluorophenyl)-N-[(1R,2R)-2-hydroxycyclohexyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• Synonyms: N-ethyl-6-(3-fluorophenyl)-N-[(1R*,2R*)-2-hydroxycyclohexyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.5778675
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2666354
• LogD (pH = 7.4): 3.268177
• Log P: 3.2681968
• Molar Refractivity: 114.3666 cm^3
• Polarizability: 40.06225 Å^3
• Polar Surface Area: 57.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.36
• LOG S: -4.89
• Polar Surface Area: 57.84 Å^2
• Rotatable Bonds: 4