6-(4-ethylphenyl)-3-{octahydropyrrolo[1,2-a]piperazine-2-carbonyl}imidazo[2,1-b][1,3]thiazole

• ChemBase ID: 614647
• Molecular Formular: C21H24N4OS
• Molecular Mass: 380.50646
• Monoisotopic Mass: 380.16708241
• SMILES: n12c(C(=O)N3CC4N(CC3)CCC4)csc1nc(c2)c1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)c1cn2c(n1)scc2C(=O)N1CCN2C(C1)CCC2
• InChI: InChI=1S/C21H24N4OS/c1-2-15-5-7-16(8-6-15)18-13-25-19(14-27-21(25)22-18)20(26)24-11-10-23-9-3-4-17(23)12-24/h5-8,13-14,17H,2-4,9-12H2,1H3
• InChIKey: DRTZJINSBOZXMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-ethylphenyl)-3-{octahydropyrrolo[1,2-a]piperazine-2-carbonyl}imidazo[2,1-b][1,3]thiazole
• IUPAC Traditional name: 6-(4-ethylphenyl)-3-{hexahydro-1H-pyrrolo[1,2-a]piperazine-2-carbonyl}imidazo[2,1-b][1,3]thiazole
• Synonyms: 2-{[6-(4-ethylphenyl)imidazo[2,1-b][1,3]thiazol-3-yl]carbonyl}octahydropyrrolo[1,2-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.49301907
• LogD (pH = 7.4): 2.2555285
• Log P: 3.314994
• Molar Refractivity: 119.9294 cm^3
• Polarizability: 42.327347 Å^3
• Polar Surface Area: 40.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.76
• LOG S: -4.53
• Polar Surface Area: 40.85 Å^2
• Rotatable Bonds: 2