3-(N-isonipicotinic methyl ester)-4-phenyl-4H-1,2,4-benzothiadiazine 1,1-dioxide | 1253444-75-5

• 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-(N-isonipicotinic methyl ester)-4-phenyl-4H-1,2,4-benzothiadiazine 1,1-dioxide
• 英文别名: Methyl 1-(1,1-dioxo-4-phenyl-1lambda6,2,4-benzothiadiazin-3-yl)piperidine-4-carboxylate；methyl 1-(1,1-dioxo-4-phenyl-1λ6,2,4-benzothiadiazin-3-yl)piperidine-4-carboxylate
• CAS: 1253444-75-5
• 化学式: C₂₀H₂₁N₃O₄S
• 分子量: 399.47
• InChiKey: JUFWWYAQFUEGOX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.5
• 重原子数：
  28
• 可旋转键数：
  4
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  87.7
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  3-(N-isonipicotinic methyl ester)-4-phenyl-4H-1,2,4-benzothiadiazine 1,1-dioxide 在 一水合肼 作用下， 以 乙醇 为溶剂， 生成 1-(1,1-Dioxo-4-phenyl-1lambda6,2,4-benzothiadiazin-3-yl)piperidine-4-carbohydrazide
  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
• 作为产物：
  描述：

  4-哌啶甲酸甲酯 、 3-chloro-4-phenyl 4H-1,2,4-benzothiadiazine 1,1-dioxide 在 三乙胺 作用下， 以 二氯甲烷 为溶剂， 反应 12.0h， 以70%的产率得到3-(N-isonipicotinic methyl ester)-4-phenyl-4H-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

文献信息

• Anti-tubercular agents. Part 5: Synthesis and biological evaluation of benzothiadiazine 1,1-dioxide based congeners
  作者：Ahmed Kamal、Rajesh V.C.R.N.C. Shetti、Shaik Azeeza、S. Kaleem Ahmed、P. Swapna、A. Malla Reddy、Inshad Ali Khan、Sandeep Sharma、Sheikh Tasduq Abdullah

  DOI：10.1016/j.ejmech.2010.07.015

  日期：2010.10

  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.