N-phenethyl-8-(piperidin-1-yl)-4H-benzo[f][1,2,3]triazolo[1,5-a][1,4]diazepine-5(6H)-carbothioamide | 1358787-48-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯二氮卓类
• 英文名称: N-phenethyl-8-(piperidin-1-yl)-4H-benzo[f][1,2,3]triazolo[1,5-a][1,4]diazepine-5(6H)-carbothioamide
• 英文别名: N-(2-phenylethyl)-8-piperidin-1-yl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carbothioamide
• CAS: 1358787-48-0
• 化学式: C₂₄H₂₈N₆S
• 分子量: 432.593
• InChiKey: UMZUVCDFBIQLBZ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.6
• 重原子数：
  31
• 可旋转键数：
  4
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.38
• 拓扑面积：
  81.3
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  8-bromo-5,6-dihydro-4H-benzo[f][1,2,3]triazolo[1,5-a][1,4]diazepine 在 palladium diacetate 、 R-(+)-1,1'-联萘-2,2'-双二苯膦 、 sodium t-butanolate 作用下， 以 二氯甲烷 、 甲苯 为溶剂， 生成 N-phenethyl-8-(piperidin-1-yl)-4H-benzo[f][1,2,3]triazolo[1,5-a][1,4]diazepine-5(6H)-carbothioamide
  参考文献：
  名称：

  Application of a Sequential Multicomponent Assembly Process/Huisgen Cycloaddition Strategy to the Preparation of Libraries of 1,2,3-Triazole-Fused 1,4-Benzodiazepines

  摘要：

  A strategy featuring a multicomponent assembly process followed by an intramolecular azide-alkyne dipolar (Huisgen) cycloaddition was implemented for the facile synthesis of three different 1,2,3-triazolo-1,4-benzodiazepine scaffolds. A diverse library of 170 compounds derived from these scaffolds was then created through N-functionalizations, palladium catalyzed cross coupling reactions, and several applications of alpha-aminonitrile chemistry.

  DOI：

  10.1021/co2002087