N-(2-{[(5-chlorothiophen-2-yl)carbonyl]amino}benzyl)-5-methyl-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridine-2-carboxamide | 1286182-20-4

• 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: N-(2-{[(5-chlorothiophen-2-yl)carbonyl]amino}benzyl)-5-methyl-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
• 英文别名: N-[[2-[(5-chlorothiophene-2-carbonyl)amino]phenyl]methyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
• CAS: 1286182-20-4
• 化学式: C₂₀H₁₉ClN₄O₂S₂
• 分子量: 446.981
• InChiKey: OXQIEIPMAQNQEY-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.8
• 重原子数：
  29
• 可旋转键数：
  5
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  131
• 氢给体数：
  2
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  N-(2-{[(5-chlorothiophen-2-yl)carbonyl]amino}benzyl)-5-methyl-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridine-2-carboxamide 在 盐酸 作用下， 以 乙醇 为溶剂， 以275 mg的产率得到N-(2-{[(5-chlorothiophen-2-yl)carbonyl]amino}benzyl)-5-methyl-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridine-2-carboxamide hydrochloride
  参考文献：
  名称：

  2-Aminomethylphenylamine as a novel scaffold for factor Xa inhibitor

  摘要：

  We have been researching orally active factor Xa inhibitor for a long time. We explored the new diamine linker using effective ligands to obtain a new attractive original scaffold 2-aminomethylphenylamine derivative. Compound 1D showed very strong in vitro and in vivo factor Xa inhibitory activity, as well as favorable PK profiles in po administration to monkeys. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2011.01.035
• 作为产物：
  描述：

  1-(2-硝基苯基)甲胺 在 iron(III) chloride 、 水 、 1-羟基苯并三唑 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 、 三乙胺 、 锌 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 19.0h， 生成 N-(2-{[(5-chlorothiophen-2-yl)carbonyl]amino}benzyl)-5-methyl-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
  参考文献：
  名称：

  2-Aminomethylphenylamine as a novel scaffold for factor Xa inhibitor

  摘要：

  We have been researching orally active factor Xa inhibitor for a long time. We explored the new diamine linker using effective ligands to obtain a new attractive original scaffold 2-aminomethylphenylamine derivative. Compound 1D showed very strong in vitro and in vivo factor Xa inhibitory activity, as well as favorable PK profiles in po administration to monkeys. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2011.01.035