4-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-N,2-N-diethyl-6-N-(furan-2-ylmethyl)-1,3,5-triazine-2,4,6-triamine | 1366099-23-1

• 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: 4-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-N,2-N-diethyl-6-N-(furan-2-ylmethyl)-1,3,5-triazine-2,4,6-triamine
• CAS: 1366099-23-1
• 化学式: C₂₁H₂₁Cl₂N₇OS
• 分子量: 490.416
• InChiKey: HINZHRQZPBNBBW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.2
• 重原子数：
  32
• 可旋转键数：
  9
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.24
• 拓扑面积：
  120
• 氢给体数：
  2
• 氢受体数：
  9

反应信息

• 作为产物：
  描述：

  4,6-二氯-N,N-二乙基-1,3,5-三嗪-2-胺 在 碳酸氢钠 作用下， 以 1,4-二氧六环 、 水 为溶剂， 反应 6.17h， 生成 4-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-N,2-N-diethyl-6-N-(furan-2-ylmethyl)-1,3,5-triazine-2,4,6-triamine
  参考文献：
  名称：

  Design, synthesis and SAR exploration of hybrid 4-chlorophenylthiazolyl-s-triazine as potential antimicrobial agents

  摘要：

  Two novel series of hybrid class 4-chlorophenylthiazole-s-triazine were synthesized via nucleophilic substitution of 2,4,6-trichloro-1,3,5-triazine with distinguished alkenyl/alkyl/aryl/hetero alkyl-aryl amino and mercapto nucleophiles under nitrogen atmosphere. We identified that the spectrums of antibacterial activity of all tested compounds reveal promising and significant inhibition of gram-positive and gram-negative micro-organisms and the most active compounds, 31d and 32d, were found to be non-toxic in preliminary cytotoxicity assay. We also report that the Molinspiration and Osiris Property Explorer calculations have found a new lead 32d, which binds preferentially to the nuclear receptor to exhibit antibacterial potency.

  DOI：

  10.3109/14756366.2011.587418

文献信息

• Design, synthesis and SAR exploration of hybrid 4-chlorophenylthiazolyl-<i>s</i>-triazine as potential antimicrobial agents
  作者：Prashant Gahtori、Surajit K. Ghosh

  DOI：10.3109/14756366.2011.587418

  日期：2012.4.1

  Two novel series of hybrid class 4-chlorophenylthiazole-s-triazine were synthesized via nucleophilic substitution of 2,4,6-trichloro-1,3,5-triazine with distinguished alkenyl/alkyl/aryl/hetero alkyl-aryl amino and mercapto nucleophiles under nitrogen atmosphere. We identified that the spectrums of antibacterial activity of all tested compounds reveal promising and significant inhibition of gram-positive and gram-negative micro-organisms and the most active compounds, 31d and 32d, were found to be non-toxic in preliminary cytotoxicity assay. We also report that the Molinspiration and Osiris Property Explorer calculations have found a new lead 32d, which binds preferentially to the nuclear receptor to exhibit antibacterial potency.