4-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-1-phenylpiperazin-2-one

• ChemBase ID: 347239
• Molecular Formular: C16H14N4O2S
• Molecular Mass: 326.37296
• Monoisotopic Mass: 326.08374671
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1CC(=O)N(CC1)c1ccccc1
• Canonical SMILES: O=C1CN(CCN1c1ccccc1)C(=O)c1cn2c(n1)scc2
• InChI: InChI=1S/C16H14N4O2S/c21-14-11-18(6-7-20(14)12-4-2-1-3-5-12)15(22)13-10-19-8-9-23-16(19)17-13/h1-5,8-10H,6-7,11H2
• InChIKey: VHWUHWVXWIDLRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.290011
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0818884
• LogD (pH = 7.4): 1.0819194
• Log P: 1.0819198
• Molar Refractivity: 97.521 cm^3
• Polarizability: 32.2972 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: 1.64
• LOG S: -2.98
• Polar Surface Area: 57.92 Å^2
• Rotatable Bonds: 2