N-[2-(4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-ylcarbamoyl)benzyl]-5-chlorothiophene-2-carboxamide hydrochloride | 1286182-27-1

• 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-(4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-ylcarbamoyl)benzyl]-5-chlorothiophene-2-carboxamide hydrochloride
• 英文别名: 5-chloro-N-[[2-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-ylcarbamoyl)phenyl]methyl]thiophene-2-carboxamide;hydrochloride
• CAS: 1286182-27-1
• 化学式: C₁₉H₁₇ClN₄O₂S₂*ClH
• 分子量: 469.416
• InChiKey: HXTBQZGKPUDDAO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.11
• 重原子数：
  29
• 可旋转键数：
  5
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.21
• 拓扑面积：
  140
• 氢给体数：
  4
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  N-[2-(4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-ylcarbamoyl)benzyl]-5-chlorothiophene-2-carboxamide hydrochloride 在 三乙酰氧基硼氢化钠 、 碳酸氢钠 、 溶剂黄146 作用下， 以 二氯甲烷 、 水 为溶剂， 反应 6.08h， 生成 N-[2-(5-methyl-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-ylcarbamoyl)benzyl]-5-chlorothiophene-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
• 作为产物：
  描述：

  tert-butyl 2-(2-{[(5-chlorothiophen-2-yl)carbonylamino]methyl}benzoylamino)-6,7-dihydro-4H-thiazolo[5,4-c]pyridine-5-carboxylate 在 盐酸 作用下， 以 1,4-二氧六环 为溶剂， 反应 2.67h， 以94%的产率得到N-[2-(4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-ylcarbamoyl)benzyl]-5-chlorothiophene-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