N-[3-(4-acetylamino-5-hydrazinocarbonylmethylsulfanyl-4H-[1,2,4]triazol-3-ylmethyl)-4,5,6,7-tetrahydro-benzo[b]thiophen-2-yl]-2-chloro-acetamide | 1310547-15-9

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: N-[3-(4-acetylamino-5-hydrazinocarbonylmethylsulfanyl-4H-[1,2,4]triazol-3-ylmethyl)-4,5,6,7-tetrahydro-benzo[b]thiophen-2-yl]-2-chloro-acetamide
• 英文别名: N-[3-[[4-acetamido-5-(2-hydrazinyl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-chloroacetamide
• CAS: 1310547-15-9
• 化学式: C₁₇H₂₂ClN₇O₃S₂
• 分子量: 471.992
• InChiKey: KKNOSXFGCMVMNP-UHFFFAOYSA-N

物化性质

• 熔点：
  249-251 °C(Solvent: Hexane; Carbon tetrachloride)
• 密度：
  1.67±0.1 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.5
• 重原子数：
  30
• 可旋转键数：
  8
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.47
• 拓扑面积：
  198
• 氢给体数：
  4
• 氢受体数：
  8

反应信息

• 作为反应物：
  描述：

  N-[3-(4-acetylamino-5-hydrazinocarbonylmethylsulfanyl-4H-[1,2,4]triazol-3-ylmethyl)-4,5,6,7-tetrahydro-benzo[b]thiophen-2-yl]-2-chloro-acetamide 在 aluminum oxide 、 一水合肼 、 potassium hydroxide 作用下， 反应 16.0h， 生成 N-{3-[4-acetylamino-5-(4-amino-5-mercapto-4H-[1,2,4]triazol-3-yl-methylsulfanyl)-4H-[1,2,4]triazol-3-ylmethyl]-4,5,6,7-tetrahydro-benzo[b]thiophen-2-yl}-2-chloro-acetamide
  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
• 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 aluminum oxide 、 一水合肼 、 sodium hydroxide 作用下， 生成 N-[3-(4-acetylamino-5-hydrazinocarbonylmethylsulfanyl-4H-[1,2,4]triazol-3-ylmethyl)-4,5,6,7-tetrahydro-benzo[b]thiophen-2-yl]-2-chloro-acetamide
  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