1-[3-(3-Methylphenyl)-1,2,4-thiadiazol-5-yl]piperazine | 1062512-49-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪烷类
• 英文名称: 1-[3-(3-Methylphenyl)-1,2,4-thiadiazol-5-yl]piperazine
• 英文别名: 3-(3-methylphenyl)-5-piperazin-1-yl-1,2,4-thiadiazole
• CAS: 1062512-49-5
• 化学式: C₁₃H₁₆N₄S
• 分子量: 260.363
• InChiKey: PXIQXGZYPRZLEO-UHFFFAOYSA-N

物化性质

• 沸点：
  435.6±55.0 °C(Predicted)
• 密度：
  1.209±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.6
• 重原子数：
  18
• 可旋转键数：
  2
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.38
• 拓扑面积：
  69.3
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  1-[3-(3-Methylphenyl)-1,2,4-thiadiazol-5-yl]piperazine 、 异氰酸苯酯 以 二氯甲烷 为溶剂， 生成 4-(3-m-tolyl-[1,2,4]thiadiazol-5-yl)-piperazine-1-carboxylic acid phenylamide
  参考文献：
  名称：

  Thiadiazolopiperazinyl ureas as inhibitors of fatty acid amide hydrolase

  摘要：

  A series of thiadiazolopiperazinyl aryl urea fatty acid amide hydrolase ( FAAH) inhibitors is described. The molecules were found to inhibit the enzyme by acting as mechanism-based substrates, forming a covalent bond with Ser241. SAR and PK properties are presented. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.07.081
• 作为产物：
  描述：

  哌嗪 、 3-甲基苄脒盐酸盐 、 三氯硫氯甲烷 在 sodium hydroxide 作用下， 以 二氯甲烷 、 水 为溶剂， 反应 18.5h， 以50%的产率得到1-[3-(3-Methylphenyl)-1,2,4-thiadiazol-5-yl]piperazine
  参考文献：
  名称：

  Thiadiazolopiperazinyl ureas as inhibitors of fatty acid amide hydrolase

  摘要：

  A series of thiadiazolopiperazinyl aryl urea fatty acid amide hydrolase ( FAAH) inhibitors is described. The molecules were found to inhibit the enzyme by acting as mechanism-based substrates, forming a covalent bond with Ser241. SAR and PK properties are presented. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.07.081

文献信息

• Thiadiazolopiperazinyl ureas as inhibitors of fatty acid amide hydrolase
  作者：John M. Keith、Richard Apodaca、Wei Xiao、Mark Seierstad、Kanaka Pattabiraman、Jiejun Wu、Michael Webb、Mark J. Karbarz、Sean Brown、Sandy Wilson、Brian Scott、Chui-Se Tham、Lin Luo、James Palmer、Michelle Wennerholm、Sandra Chaplan、J. Guy Breitenbucher

  DOI：10.1016/j.bmcl.2008.07.081

  日期：2008.9

  A series of thiadiazolopiperazinyl aryl urea fatty acid amide hydrolase ( FAAH) inhibitors is described. The molecules were found to inhibit the enzyme by acting as mechanism-based substrates, forming a covalent bond with Ser241. SAR and PK properties are presented. (C) 2008 Elsevier Ltd. All rights reserved.