5-(1-(4-isobutylphenyl)ethyl)-3-([4-(3-chlorophenyl)piperazin-1-yl]methyl)-1,3,4-oxadiazole-2(3H)-thione | 1257393-64-8

• 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: 5-(1-(4-isobutylphenyl)ethyl)-3-([4-(3-chlorophenyl)piperazin-1-yl]methyl)-1,3,4-oxadiazole-2(3H)-thione
• 英文别名: 3-[[4-(3-Chlorophenyl)piperazin-1-yl]methyl]-5-[1-[4-(2-methylpropyl)phenyl]ethyl]-1,3,4-oxadiazole-2-thione
• CAS: 1257393-64-8
• 化学式: C₂₅H₃₁ClN₄OS
• 分子量: 471.066
• InChiKey: PCSDLWVNQDENGH-UHFFFAOYSA-N

物化性质

• 熔点：
  125-127 °C(Solvent: Ethanol)
• 沸点：
  571.9±60.0 °C(predicted)
• 密度：
  1.24±0.1 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  6.7
• 重原子数：
  32
• 可旋转键数：
  7
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.44
• 拓扑面积：
  63.4
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  聚合甲醛 、 1-(3-氯苯基)哌嗪 、 5-(1-(4-isobutylphenyl)ethyl)-1,3,4-oxadiazole-2-thiol 以 乙醇 为溶剂， 以68%的产率得到5-(1-(4-isobutylphenyl)ethyl)-3-([4-(3-chlorophenyl)piperazin-1-yl]methyl)-1,3,4-oxadiazole-2(3H)-thione
  参考文献：
  名称：

  Synthesis and biological evaluation of some 1,3,4-oxadiazole derivatives

  摘要：

  The acid hydrazides (2) derived from ibuprofen and 4-methylthiophenyl acetic acids have been subjected to cyclization with carbon disulphide under basic conditions to yield 1,3,4-oxadiazol-2-thiones (3) which on aminomethylation with formaldehyde and secondary amines afforded a series of Mannich bases (4 and 5). Purity of the compounds has been confirmed by TLC. Structures of these compounds were established on the basis of elemental analyses and spectral studies. The newly synthesized compounds were evaluated for their anti-inflammatory, analgesic, ulcerogenic and antimicrobial activities. (C) 2010 Elsevier Masson SAS. All rights reserved.

  DOI：

  10.1016/j.ejmech.2010.08.039

文献信息

• Synthesis and biological evaluation of some 1,3,4-oxadiazole derivatives
  作者：K. Manjunatha、Boja Poojary、Prajwal L. Lobo、Jennifer Fernandes、N. Suchetha Kumari

  DOI：10.1016/j.ejmech.2010.08.039

  日期：2010.11

  The acid hydrazides (2) derived from ibuprofen and 4-methylthiophenyl acetic acids have been subjected to cyclization with carbon disulphide under basic conditions to yield 1,3,4-oxadiazol-2-thiones (3) which on aminomethylation with formaldehyde and secondary amines afforded a series of Mannich bases (4 and 5). Purity of the compounds has been confirmed by TLC. Structures of these compounds were established on the basis of elemental analyses and spectral studies. The newly synthesized compounds were evaluated for their anti-inflammatory, analgesic, ulcerogenic and antimicrobial activities. (C) 2010 Elsevier Masson SAS. All rights reserved.