2-chloro-N-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)benzamide | 406193-32-6

• 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: 2-chloro-N-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)benzamide
• CAS: 406193-32-6
• 化学式: C₁₄H₉ClN₄OS
• 分子量: 316.771
• InChiKey: VCXLEBFPOHGNCN-UHFFFAOYSA-N

物化性质

• 密度：
  1.475±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.8
• 重原子数：
  21
• 可旋转键数：
  3
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  96
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  正溴丁烷 、 2-chloro-N-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)benzamide 在 potassium carbonate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 4.0h， 生成
  参考文献：
  名称：

  Discovery of thiadiazole amides as potent, S1P3-sparing agonists of sphingosine-1-phosphate 1 (S1P1) receptor

  摘要：

  High-throughput screening of GSK compound collection led to the discovery of a novel series of thiadiazole amides as potent and S1P(3)-sparing sphingosine-1-phosphate 1 (S1P(1)) receptor agonists. Synthesis, structure and activity relationship, selectivity, and some developability properties are described. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2012.02.016
• 作为产物：
  描述：

  nicotinoyl thiosemicarbazide 在 吡啶 、 硫酸 作用下， 反应 4.5h， 生成 2-chloro-N-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)benzamide
  参考文献：
  名称：

  Discovery of thiadiazole amides as potent, S1P3-sparing agonists of sphingosine-1-phosphate 1 (S1P1) receptor

  摘要：

  High-throughput screening of GSK compound collection led to the discovery of a novel series of thiadiazole amides as potent and S1P(3)-sparing sphingosine-1-phosphate 1 (S1P(1)) receptor agonists. Synthesis, structure and activity relationship, selectivity, and some developability properties are described. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2012.02.016

文献信息

• Discovery of thiadiazole amides as potent, S1P3-sparing agonists of sphingosine-1-phosphate 1 (S1P1) receptor
  作者：Heng Xu、Haibo Zhang、Linbo Luan、Yan Xu、Chengyong Li、Yonghui Wang、Fangbin Han、Ting Yang、Feng Ren、Jia-Ning Xiang、John D. Elliott、Yonggang Zhao、Taylor B. Guo、Hongtao Lu、Wei Zhang、David Hirst、Matthew Lindon、Xichen Lin

  DOI：10.1016/j.bmcl.2012.02.016

  日期：2012.4

  High-throughput screening of GSK compound collection led to the discovery of a novel series of thiadiazole amides as potent and S1P(3)-sparing sphingosine-1-phosphate 1 (S1P(1)) receptor agonists. Synthesis, structure and activity relationship, selectivity, and some developability properties are described. (C) 2012 Elsevier Ltd. All rights reserved.