piperidin-1-yl(2-p-tolylthiazol-4-yl)methanone | 940830-05-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 哌啶类
• 英文名称: piperidin-1-yl(2-p-tolylthiazol-4-yl)methanone
• 英文别名: [2-(4-Methylphenyl)-1,3-thiazol-4-yl]-piperidin-1-ylmethanone
• CAS: 940830-05-7
• 化学式: C₁₆H₁₈N₂OS
• 分子量: 286.398
• InChiKey: UGTPPKIFZLNJHI-UHFFFAOYSA-N

物化性质

• 沸点：
  469.4±47.0 °C(predicted)
• 密度：
  1.199±0.06 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.6
• 重原子数：
  20
• 可旋转键数：
  2
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.38
• 拓扑面积：
  61.4
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  (2-对甲苯-4-噻唑)-甲醇 在 manganese(IV) oxide 、 双氧水 、 1-羟基苯并三唑 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 、 potassium hydroxide 作用下， 以 甲醇 、 氯仿 、 水 、 乙腈 为溶剂， 反应 37.0h， 生成 piperidin-1-yl(2-p-tolylthiazol-4-yl)methanone
  参考文献：
  名称：

  Synthesis, Cytotoxicity Assessment, and Molecular Docking of 4-Substituted-2-p-tolylthiazole Derivatives as Probable c-Src and erb Tyrosine Kinase Inhibitors

  摘要：

  In the current project we focused on the synthesis of 4-Substituted-2-p-tolylthiazole derivatives. Cytotoxicity of synthesized compounds were evaluated against T47D breast cancer cell line and also all of the final compounds 3-7 were docked into the active site of c-Sre and erb tyrosine kinases. Compound 4 was the most potent derivative in cytotoxicity assay (IC50 = 2.5 mu g/mL) and it was also the most potent inhibitor of erb tyrosine kinase (Binding free energy: 10.18 kcal/mol).

  DOI：

  10.5562/cca1939

文献信息

• Synthesis, Cytotoxicity Assessment, and Molecular Docking of 4-Substituted-2-p-tolylthiazole Derivatives as Probable c-Src and erb Tyrosine Kinase Inhibitors
  作者：Alireza Aliabadi、Alireza Foroumadi、Maliheh Safavi、Sussan K. Ardestani

  DOI：10.5562/cca1939

  日期：——

  In the current project we focused on the synthesis of 4-Substituted-2-p-tolylthiazole derivatives. Cytotoxicity of synthesized compounds were evaluated against T47D breast cancer cell line and also all of the final compounds 3-7 were docked into the active site of c-Sre and erb tyrosine kinases. Compound 4 was the most potent derivative in cytotoxicity assay (IC50 = 2.5 mu g/mL) and it was also the most potent inhibitor of erb tyrosine kinase (Binding free energy: 10.18 kcal/mol).