3-[4-{(5-nitro-2-thienyl)methyl}piperazinyl]-4-methyl-1,2,4-benzothiadiazine 1,1-dioxide | 1253444-87-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 噻二嗪
• 英文名称: 3-[4-{(5-nitro-2-thienyl)methyl}piperazinyl]-4-methyl-1,2,4-benzothiadiazine 1,1-dioxide
• 英文别名: 4-methyl-3-[4-[(5-nitrothiophen-2-yl)methyl]piperazin-1-yl]-1λ6,2,4-benzothiadiazine 1,1-dioxide
• CAS: 1253444-87-9
• 化学式: C₁₇H₁₉N₅O₄S₂
• 分子量: 421.501
• InChiKey: KKFIFKDOXBYNFL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.8
• 重原子数：
  28
• 可旋转键数：
  3
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.35
• 拓扑面积：
  139
• 氢给体数：
  0
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  5-硝基噻吩-2-甲醛 、 4-Methyl-3-piperazin-1-yl-1lambda6,2,4-benzothiadiazine 1,1-dioxide 在 三乙酰氧基硼氢化钠 作用下， 以 四氢呋喃 为溶剂， 反应 12.0h， 以255 mg的产率得到3-[4-{(5-nitro-2-thienyl)methyl}piperazinyl]-4-methyl-1,2,4-benzothiadiazine 1,1-dioxide
  参考文献：
  名称：

  Anti-tubercular agents. Part 5: Synthesis and biological evaluation of benzothiadiazine 1,1-dioxide based congeners

  摘要：

  In an effort to discover new and effective chemotherapeutic agents from this laboratory for the treatment of tuberculosis, here in we describe the synthesis and biological evaluation of a series of novel benzo-thiadiazine 1,1-dioxide (BTD) based congeners by using rifampicin, streptomycin; ciprofloxacin and amphotericin as positive controls. Further, to understand structural requirements for exploring the structure activity relationship of BTDs, cytotoxicity and in vivo study of recently reported potent molecule 4 (MIC = 1 mu g/mL) is also discussed (C) 2010 Elsevier Masson SAS. All rights reserved.

  DOI：

  10.1016/j.ejmech.2010.07.015