5-[(Oxolan-2-ylmethyl)amino]-1,3,4-thiadiazole-2-thiol | 871673-10-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 5-[(Oxolan-2-ylmethyl)amino]-1,3,4-thiadiazole-2-thiol
• 英文别名: 5-(oxolan-2-ylmethylamino)-3H-1,3,4-thiadiazole-2-thione
• CAS: 871673-10-8
• 化学式: C₇H₁₁N₃OS₂
• mdl: MFCD07366449
• 分子量: 217.316
• InChiKey: WIFSGOAHPPGXIL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.1
• 重原子数：
  13
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.714
• 拓扑面积：
  103
• 氢给体数：
  2
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  5-[(Oxolan-2-ylmethyl)amino]-1,3,4-thiadiazole-2-thiol 、 2-溴-5-硝基噻唑 在 甲醇 、 sodium methylate 作用下， 以 甲醇 为溶剂， 反应 16.08h， 以41%的产率得到BI-90H5
  参考文献：
  名称：

  Synthesis and optimization of thiadiazole derivatives as a novel class of substrate competitive c-Jun N-terminal kinase inhibitors

  摘要：

  A series of thiadiazole derivatives has been designed as potential allosteric, substrate competitive inhibitors of the protein kinase JNK. We report on the synthesis, characterization and evaluation of a series of compounds that resulted in the identification of potent and selective JNK inhibitors targeting its JIP-1 docking site. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2009.12.013
• 作为产物：
  描述：

  二硫化碳 、 4-(2-Tetrahydrofurfuryl)-3-thiosemicarbazide 在 potassium hydroxide 作用下， 以 乙醇 为溶剂， 生成 5-[(Oxolan-2-ylmethyl)amino]-1,3,4-thiadiazole-2-thiol
  参考文献：
  名称：

  Synthesis and optimization of thiadiazole derivatives as a novel class of substrate competitive c-Jun N-terminal kinase inhibitors

  摘要：

  A series of thiadiazole derivatives has been designed as potential allosteric, substrate competitive inhibitors of the protein kinase JNK. We report on the synthesis, characterization and evaluation of a series of compounds that resulted in the identification of potent and selective JNK inhibitors targeting its JIP-1 docking site. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2009.12.013