4-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-1-(2-methoxyphenyl)piperazin-2-one

• ChemBase ID: 523743
• Molecular Formular: C17H16N4O3S
• Molecular Mass: 356.39894
• Monoisotopic Mass: 356.09431139
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1CC(=O)N(c2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1=O)C(=O)c1cn2c(n1)scc2
• InChI: InChI=1S/C17H16N4O3S/c1-24-14-5-3-2-4-13(14)21-7-6-19(11-15(21)22)16(23)12-10-20-8-9-25-17(20)18-12/h2-5,8-10H,6-7,11H2,1H3
• InChIKey: UFKUGGFJQINLNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-1-(2-methoxyphenyl)piperazin-2-one
• IUPAC Traditional name: 4-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-1-(2-methoxyphenyl)piperazin-2-one
• Synonyms: 4-(imidazo[2,1-b][1,3]thiazol-6-ylcarbonyl)-1-(2-methoxyphenyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.24359
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.92421705
• LogD (pH = 7.4): 0.9242481
• Log P: 0.9242486
• Molar Refractivity: 103.9842 cm^3
• Polarizability: 34.844616 Å^3
• Polar Surface Area: 67.15 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: 1.87
• LOG S: -3.4
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 3