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

• ChemBase ID: 602858
• Molecular Formular: C18H18N4O2S
• Molecular Mass: 354.42612
• Monoisotopic Mass: 354.11504684
• SMILES: n12c(C(=O)N3CC(=O)NCC3)csc1nc(c2)c1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)c1cn2c(n1)scc2C(=O)N1CCNC(=O)C1
• InChI: InChI=1S/C18H18N4O2S/c1-2-12-3-5-13(6-4-12)14-9-22-15(11-25-18(22)20-14)17(24)21-8-7-19-16(23)10-21/h3-6,9,11H,2,7-8,10H2,1H3,(H,19,23)
• InChIKey: WTKWPLDWEPALDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.53015
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7239081
• LogD (pH = 7.4): 1.7254815
• Log P: 1.7255019
• Molar Refractivity: 107.5026 cm^3
• Polarizability: 37.22069 Å^3
• Polar Surface Area: 66.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.75
• LOG S: -3.38
• Polar Surface Area: 66.71 Å^2
• Rotatable Bonds: 2