[2-(3,5-二氯苯胺基)-1,3-噻唑-5-基]-(2-氟苯基)甲酮 | 660856-40-6

• 分子结构分类: 有机化合物 - 有机氧化合物
• 中文名称: [2-(3,5-二氯苯胺基)-1,3-噻唑-5-基]-(2-氟苯基)甲酮
• 英文名称: [2-(3,5-dichlorophenylamino)thiazol-5-yl]-(2-fluorophenyl)methanone
• 英文别名: [2-(3,5-Dichloroanilino)-1,3-thiazol-5-yl](2-fluorophenyl)methanone；[2-(3,5-dichloroanilino)-1,3-thiazol-5-yl]-(2-fluorophenyl)methanone
• CAS: 660856-40-6
• 化学式: C₁₆H₉Cl₂FN₂OS
• 分子量: 367.231
• InChiKey: MUZYDNPSPIXYDT-UHFFFAOYSA-N

物化性质

• 沸点：
  521.5±60.0 °C(Predicted)
• 密度：
  1.502±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  5.9
• 重原子数：
  23
• 可旋转键数：
  4
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  70.2
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  3,5-二氯苯基硫脲 以 N,N-二甲基甲酰胺 为溶剂， 反应 17.0h， 生成 [2-(3,5-二氯苯胺基)-1,3-噻唑-5-基]-(2-氟苯基)甲酮
  参考文献：
  名称：

  Novel and potent NPY5 receptor antagonists derived from virtual screening and iterative parallel chemistry design

  摘要：

  In the quest for NPY5 receptor antagonists a virtual screening approach yielded a novel and potent hit class from a limited compound selection. The tight and seamless integration between virtual screening and rapid parallel chemistry within the framework of the Roche Lead Generation unit led in only two rounds of iterative chemistry optimisation to a much broader understanding of the factors which influence the potency of the thiazole hit class. © 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2005.01.063

文献信息

• [EN] THIAZOLE DERIVATIVES<br/>[FR] DERIVES DE THIAZOLE
  申请人：HOFFMANN LA ROCHE

  公开号：WO2004014884A1

  公开（公告）日：2004-02-19

  Compounds of formula (I) as well as pharmaceutically acceptable salts and esters thereof, wherein R1 to R4 have the significance given in claim 1 can be used in the form of pharmaceutical compositions.

  公式（I）的化合物以及其药学上可接受的盐和酯，其中R1至R4具有权利要求1中给出的意义，可用于制备药物组合物。
• Aminothiazole derivatives
  申请人：——

  公开号：US20040038990A1

  公开（公告）日：2004-02-26

  Compounds of formula I 1 as well as pharmaceutically acceptable salts and esters thereof, wherein R 1 to R 4 have the significance given in the specification, and the compounds, salts and esters can be used for the treatment of obesity.

  化合物I1的公式及其药学上可接受的盐和酯，其中R1至R4具有规范中所给定的意义，这些化合物、盐和酯可用于治疗肥胖症。
• THIAZOLE DERIVATIVES
  申请人：F. Hoffmann-La Roche AG

  公开号：EP1539722A1

  公开（公告）日：2005-06-15
• US7253197B2
  申请人：——

  公开号：US7253197B2

  公开（公告）日：2007-08-07
• Novel and potent NPY5 receptor antagonists derived from virtual screening and iterative parallel chemistry design
  作者：Wolfgang Guba、Werner Neidhart、Matthias Nettekoven

  DOI：10.1016/j.bmcl.2005.01.063

  日期：2005.3

  In the quest for NPY5 receptor antagonists a virtual screening approach yielded a novel and potent hit class from a limited compound selection. The tight and seamless integration between virtual screening and rapid parallel chemistry within the framework of the Roche Lead Generation unit led in only two rounds of iterative chemistry optimisation to a much broader understanding of the factors which influence the potency of the thiazole hit class. © 2005 Elsevier Ltd. All rights reserved.