N-{3-[2-(2-chloro-acetylamino)-4,5,6,7-tetrahydro-benzo[b]thiophen-3-ylmethyl]-5-cyanomethylsulfanyl-[1,2,4] triazol-4-yl}-benzamide | 1310546-87-2

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: N-{3-[2-(2-chloro-acetylamino)-4,5,6,7-tetrahydro-benzo[b]thiophen-3-ylmethyl]-5-cyanomethylsulfanyl-[1,2,4] triazol-4-yl}-benzamide
• 英文别名: N-[3-[[2-[(2-chloroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methyl]-5-(cyanomethylsulfanyl)-1,2,4-triazol-4-yl]benzamide
• CAS: 1310546-87-2
• 化学式: C₂₂H₂₁ClN₆O₂S₂
• 分子量: 501.033
• InChiKey: RASGKAMCRPNCFJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.3
• 重原子数：
  33
• 可旋转键数：
  8
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.32
• 拓扑面积：
  166
• 氢给体数：
  2
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  potassium;N-[[2-[2-[(2-chloroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]acetyl]amino]carbamodithioate 在 sodium carbonate 、 一水合肼 、 sodium hydroxide 作用下， 以 水 为溶剂， 生成 N-{3-[2-(2-chloro-acetylamino)-4,5,6,7-tetrahydro-benzo[b]thiophen-3-ylmethyl]-5-cyanomethylsulfanyl-[1,2,4] triazol-4-yl}-benzamide
  参考文献：
  名称：

  Studying synergism of methyl linked cyclohexyl thiophenes with triazole: Synthesis and their cdk5/p25 inhibition activity

  摘要：

  A novel clubbed triazolyl thiophene series of cdk5/p25 inhibitors, potentially useful for the treatment of Alzheimer's disease, is disclosed. Evaluation of the SAR of substitution within these series has allowed the identification of a range of compounds which significantly reduce brain cdk5/p25 and thus have potential as possible treatments for Alzheimer's disease. (C) 2011 Elsevier Masson SAS. All rights reserved.

  DOI：

  10.1016/j.ejmech.2011.02.059