N-[5-(2,4,6-trimethylphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide | 1186388-61-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并二恶烷
• 英文名称: N-[5-(2,4,6-trimethylphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• CAS: 1186388-61-3
• 化学式: C₂₀H₁₉N₃O₃S
• 分子量: 381.455
• InChiKey: BXLHNELWHZXRDU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4
• 重原子数：
  27
• 可旋转键数：
  3
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  102
• 氢给体数：
  1
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  5-mesityl-1,3,4-thiadiazol-2-amine 、 2,3-二氢-1,4-苯并二噁烷-6-羧酸 在 (benzotriazo-1-yloxy)tris(dimethylamino)phosphonium 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 N-[5-(2,4,6-trimethylphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
  参考文献：
  名称：

  Discovery of novel aminothiadiazole amides as selective EP3 receptor antagonists

  摘要：

  This Letter discloses a series of 2-aminothiadiazole amides as selective EP3 receptor antagonists. SAR optimization resulted in compounds with excellent functional activity in vitro. In addition, efforts to optimize DMPK properties in the rat are discussed. These efforts have resulted in the identification of potent, selective EP3 receptor antagonists with excellent DMPK properties suitable for in vivo studies. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.05.074

文献信息

• Discovery of novel aminothiadiazole amides as selective EP3 receptor antagonists
  作者：Mark A. Hilfiker、Ning Wang、Xiaoping Hou、Zhimin Du、Mark A. Pullen、Melanie Nord、Rakesh Nagilla、Harvey E. Fries、Charlene W. Wu、Anthony C. Sulpizio、Jon-Paul Jaworski、Dwight Morrow、Richard M. Edwards、Jian Jin

  DOI：10.1016/j.bmcl.2009.05.074

  日期：2009.8

  This Letter discloses a series of 2-aminothiadiazole amides as selective EP3 receptor antagonists. SAR optimization resulted in compounds with excellent functional activity in vitro. In addition, efforts to optimize DMPK properties in the rat are discussed. These efforts have resulted in the identification of potent, selective EP3 receptor antagonists with excellent DMPK properties suitable for in vivo studies. (C) 2009 Elsevier Ltd. All rights reserved.