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

• ChemBase ID: 387548
• Molecular Formular: C17H16N4O2S
• Molecular Mass: 340.39954
• Monoisotopic Mass: 340.09939677
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1C(C(=O)NCC1)Cc1ccccc1
• Canonical SMILES: O=C1NCCN(C1Cc1ccccc1)C(=O)c1cn2c(n1)scc2
• InChI: InChI=1S/C17H16N4O2S/c22-15-14(10-12-4-2-1-3-5-12)21(7-6-18-15)16(23)13-11-20-8-9-24-17(20)19-13/h1-5,8-9,11,14H,6-7,10H2,(H,18,22)
• InChIKey: ZQRIGEPHEBGOHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.643825
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4253445
• LogD (pH = 7.4): 1.4253753
• Log P: 1.4253759
• Molar Refractivity: 101.9596 cm^3
• Polarizability: 34.140354 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: 3
• H Donor: 1
• Log P: 0.98
• LOG S: -2.52
• Polar Surface Area: 66.71 Å^2
• Rotatable Bonds: 3