tert-butyl 4-[4-[(5,6-dimethyl-1H-benzimidazol-2-yl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并咪唑类
• 英文名称: tert-butyl 4-[4-[(5,6-dimethyl-1H-benzimidazol-2-yl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
• 化学式: C₂₃H₂₉N₅O₃S
• 分子量: 455.581
• InChiKey: ZEOWAIYCQZELSM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.2
• 重原子数：
  32
• 可旋转键数：
  5
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.48
• 拓扑面积：
  128
• 氢给体数：
  2
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  tert-butyl 4-[4-[(5,6-dimethyl-1H-benzimidazol-2-yl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate 在 盐酸 作用下， 以 1,4-二氧六环 、 二氯甲烷 为溶剂， 反应 2.0h， 生成 2-piperidin-4-yl-thiazole-4-carboxylic acid (5,6-dimethyl-1H-benzoimidazol-2-yl)-amide
  参考文献：
  名称：

  A novel class of potent NF-κB signaling inhibitors

  摘要：

  A novel class of NF-kappa B pathway signaling inhibitors was discovered by virtual screening, medicinal chemistry, and QSAR analysis. An initial set of compounds inhibited NF-kappa B signaling in a whole cell reporter gene assay in the micro-molar range. Activity was improved step by step by medicinal chemistry to yield nano-molar signaling inhibitors. (c) 2007 Published by Elsevier Ltd.

  DOI：

  10.1016/j.bmcl.2007.08.022
• 作为产物：
  描述：

  4-(4-羧基-2-噻唑)-1-哌啶羧酸-1-(1,1-二甲基乙基)酯 、 2-氨基-5,6-二甲基苯并咪唑 在 O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate 、 N,N-二异丙基乙胺 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 生成 tert-butyl 4-[4-[(5,6-dimethyl-1H-benzimidazol-2-yl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
  参考文献：
  名称：

  A novel class of potent NF-κB signaling inhibitors

  摘要：

  A novel class of NF-kappa B pathway signaling inhibitors was discovered by virtual screening, medicinal chemistry, and QSAR analysis. An initial set of compounds inhibited NF-kappa B signaling in a whole cell reporter gene assay in the micro-molar range. Activity was improved step by step by medicinal chemistry to yield nano-molar signaling inhibitors. (c) 2007 Published by Elsevier Ltd.

  DOI：

  10.1016/j.bmcl.2007.08.022