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

• ChemBase ID: 534405
• Molecular Formular: C20H22N4OS
• Molecular Mass: 366.47988
• Monoisotopic Mass: 366.15143234
• SMILES: n12c(C(=O)N3CC4N(CC3)CCC4)csc1nc(c2)c1c(C)cccc1
• Canonical SMILES: O=C(c1csc2n1cc(n2)c1ccccc1C)N1CCN2C(C1)CCC2
• InChI: InChI=1S/C20H22N4OS/c1-14-5-2-3-7-16(14)17-12-24-18(13-26-20(24)21-17)19(25)23-10-9-22-8-4-6-15(22)11-23/h2-3,5,7,12-13,15H,4,6,8-11H2,1H3
• InChIKey: WJKMQCJUFSQTJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-methylphenyl)-3-{octahydropyrrolo[1,2-a]piperazine-2-carbonyl}imidazo[2,1-b][1,3]thiazole
• IUPAC Traditional name: 3-{hexahydro-1H-pyrrolo[1,2-a]piperazine-2-carbonyl}-6-(2-methylphenyl)imidazo[2,1-b][1,3]thiazole
• Synonyms: 2-{[6-(2-methylphenyl)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): 0.04855671
• LogD (pH = 7.4): 1.811047
• Log P: 2.8704255
• Molar Refractivity: 115.3284 cm^3
• Polarizability: 40.48626 Å^3
• Polar Surface Area: 40.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.93
• LOG S: -4.02
• Polar Surface Area: 40.85 Å^2
• Rotatable Bonds: 2