3-[[3-phenyl-[1,2,4]-oxadiazole-5-carbonyl]amino]-1-(4-fluorophenyl)thiourea | 1042693-69-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 3-[[3-phenyl-[1,2,4]-oxadiazole-5-carbonyl]amino]-1-(4-fluorophenyl)thiourea
• 英文别名: 1-(4-Fluorophenyl)-3-[(3-phenyl-1,2,4-oxadiazole-5-carbonyl)amino]thiourea
• CAS: 1042693-69-5
• 化学式: C₁₆H₁₂FN₅O₂S
• 分子量: 357.368
• InChiKey: WTGGTINVKQVGOO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3
• 重原子数：
  25
• 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：
  124
• 氢给体数：
  3
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  3-phenyl-1,2,4-oxadiazole-5-carbohydrazide 、 4-氟苯基异硫氰酸酯 以 N,N-二甲基甲酰胺 为溶剂， 以68%的产率得到3-[[3-phenyl-[1,2,4]-oxadiazole-5-carbonyl]amino]-1-(4-fluorophenyl)thiourea
  参考文献：
  名称：

  Oxadiazole-carbonylaminothioureas as SIRT1 and SIRT2 Inhibitors

  摘要：

  A new inhibitor for human sirtuin type proteins I and 2 (SIRTI and SIRT2) was discovered through virtual database screening in search of new scaffolds. A series of compounds was synthesized based on the hit compound (3-[[3-(4-tert-butylphenyl) 1,2,4-oxadiazole5 -carbonyl I amino] -I - [3-(tri fluoromethy I)phenyl] thiourea). The most potent compound in the series was nearly as potent as the reference compound (6-chloro-2,3,4,9-tetrahydro-IH-carbazole-l-carboxamide).

  DOI：

  10.1021/jm800639h