4-[4-(1-Methylpiperidin-4-yl)piperazin-1-yl]-2-[[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-1,2-thiazolidine 1,1-dioxide | 1333143-06-8

• 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: 4-[4-(1-Methylpiperidin-4-yl)piperazin-1-yl]-2-[[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-1,2-thiazolidine 1,1-dioxide
• CAS: 1333143-06-8
• 化学式: C₂₄H₃₄F₃N₇O₂S
• 分子量: 541.641
• InChiKey: KNPPDGKRKBICAX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.6
• 重原子数：
  37
• 可旋转键数：
  6
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.67
• 拓扑面积：
  86.2
• 氢给体数：
  0
• 氢受体数：
  11

反应信息

• 作为产物：
  描述：

  2-(prop-2-yn-1-yl)-2,3-dihydroisothiazole 1,1-dioxide 在 copper(l) iodide 、 1,8-二氮杂双环[5.4.0]十一碳-7-烯 作用下， 以 乙醇 为溶剂， 反应 14.0h， 生成 4-[4-(1-Methylpiperidin-4-yl)piperazin-1-yl]-2-[[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-1,2-thiazolidine 1,1-dioxide
  参考文献：
  名称：

  Triazole-Containing Isothiazolidine 1,1-Dioxide Library Synthesis: One-Pot, Multi-Component Protocols for Small Molecular Probe Discovery

  摘要：

  The construction of two libraries of triazole-containing isothiazolidine 1,1-dioxides is reported utilizing either a one-pot click/aza-Michael or click/OACC esterification protocol. One core dihydroisothiazole 1,1-dioxide scaffold was prepared rapidly on multigram scale via ring-closing metathesis (RCM) and was subjected to a one-pot multicomponent click/aza-Michael protocol with an array of amines and azides for the generation of a 180-member triazole-containing isothiazolidine 1,1-dioxide library. Alternatively; three daughter scaffolds were generated via the aza-Michael Of three, amino alcohols, followed by a one-pot, multicomponent dick/esterification protocol utilizing a ring-opening metathesis polymerization (ROMP)-derived coupling reagent, oligomeric alkyl carbodiimide (OACC) to generate a 41-member library of triazole-Containing isothiazole 1,1-dioxides.

  DOI：

  10.1021/co200093c

文献信息

• Triazole-Containing Isothiazolidine 1,1-Dioxide Library Synthesis: One-Pot, Multi-Component Protocols for Small Molecular Probe Discovery
  作者：Alan Rolfe、Thomas O. Painter、Naeem Asad、Moon Young Hur、Kyu Ok Jeon、Marek Brzozowski、Sarra V. Klimberg、Patrick Porubsky、Benjamin Neuenswander、Gerald H. Lushington、Conrad Santini、Paul R. Hanson

  DOI：10.1021/co200093c

  日期：2011.9.12

  The construction of two libraries of triazole-containing isothiazolidine 1,1-dioxides is reported utilizing either a one-pot click/aza-Michael or click/OACC esterification protocol. One core dihydroisothiazole 1,1-dioxide scaffold was prepared rapidly on multigram scale via ring-closing metathesis (RCM) and was subjected to a one-pot multicomponent click/aza-Michael protocol with an array of amines and azides for the generation of a 180-member triazole-containing isothiazolidine 1,1-dioxide library. Alternatively; three daughter scaffolds were generated via the aza-Michael Of three, amino alcohols, followed by a one-pot, multicomponent dick/esterification protocol utilizing a ring-opening metathesis polymerization (ROMP)-derived coupling reagent, oligomeric alkyl carbodiimide (OACC) to generate a 41-member library of triazole-Containing isothiazole 1,1-dioxides.