4-{6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl}-1-(4-methylphenyl)piperazin-2-one

• ChemBase ID: 698573
• Molecular Formular: C18H18N4O2S
• Molecular Mass: 354.42612
• Monoisotopic Mass: 354.11504684
• SMILES: c1(n2c(nc1C)scc2)C(=O)N1CC(=O)N(CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1=O)C(=O)c1c(C)nc2n1ccs2
• InChI: InChI=1S/C18H18N4O2S/c1-12-3-5-14(6-4-12)21-8-7-20(11-15(21)23)17(24)16-13(2)19-18-22(16)9-10-25-18/h3-6,9-10H,7-8,11H2,1-2H3
• InChIKey: NGJQKFQSCLKSLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl}-1-(4-methylphenyl)piperazin-2-one
• IUPAC Traditional name: 4-{6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl}-1-(4-methylphenyl)piperazin-2-one
• Synonyms: 4-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)carbonyl]-1-(4-methylphenyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.293391
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2600477
• LogD (pH = 7.4): 1.2608519
• Log P: 1.2608622
• Molar Refractivity: 107.4032 cm^3
• Polarizability: 35.812508 Å^3
• Polar Surface Area: 57.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.83
• LOG S: -4.2
• Polar Surface Area: 57.92 Å^2
• Rotatable Bonds: 2