N-[3-(4-amino-5-mercapto-4H-[1,2,4]triazol-3-ylmethyl)-4,5,6,7-tetrahydro-benzo(b)thiophen-2-yl]-2-chloro-acetamide | 1310546-55-4

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: N-[3-(4-amino-5-mercapto-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-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-chloroacetamide
• CAS: 1310546-55-4
• 化学式: C₁₃H₁₆ClN₅OS₂
• 分子量: 357.888
• InChiKey: OSZOLMOXJMNVGS-UHFFFAOYSA-N

物化性质

• 熔点：
  254-256 °C
• 密度：
  1.72±0.1 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.9
• 重原子数：
  22
• 可旋转键数：
  4
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.46
• 拓扑面积：
  143
• 氢给体数：
  3
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  N-[3-(4-amino-5-mercapto-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 、 sodium hydroxide 作用下， 反应 0.02h， 生成 N-{3-[4-acetylamino-5-(benzylidene-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
• 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 一水合肼 作用下， 以76%的产率得到N-[3-(4-amino-5-mercapto-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

文献信息

• Studying synergism of methyl linked cyclohexyl thiophenes with triazole: Synthesis and their cdk5/p25 inhibition activity
  作者：Mahendra Shiradkar、John Thomas、Vanita Kanase、Rajendra Dighe

  DOI：10.1016/j.ejmech.2011.02.059

  日期：2011.6

  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.