Training data from https://doi.org/10.1039/C8SC04228D (2/10) · 10.1039/C8SC04228D
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HCID59135761
N-methyl-N-[2-[5-(morpholinomethyl)-4,5-dihydro-1,3-thiazol-2-yl]-5-(trifluoromethoxy)-1H-indol-7-yl]thiophene-2-sulfonamide
N-methyl-N-[2-[5-(morpholin-4-ylmethyl)-4,5-dihydro-1,3-thiazol-2-yl]-5-(trifluoromethoxy)-1H-indol-7-yl]thiophene-2-sulfonamide
C22H23F3N4O4S3560.6 g/mol
IDENTITY
结构与身份
- 标准SMILES
- CN(c1cc(OC(F)(F)F)cc2cc(C3=NCC(CN4CCOCC4)S3)[nH]c12)S(=O)(=O)c1cccs1
- InChIKey
- JLTWQFQTSVLKJP-UHFFFAOYSA-N
- 分子式
- C22H23F3N4O4S3
- 平均分子量
- 560.6 g/mol
- 单同位素质量
- 560.08335323
COMPUTED
结构计算性质
- XLogP
- 4.1
- 极性表面积
- 149 Ų
- 氢键供体
- 1
- 氢键受体
- 12
- 可旋转键
- 7
- 重原子
- 36
- 形式电荷
- 0
- 复杂度
- 913
ALIASES
名称与别名
N-methyl-N-[2-[5-(morpholinomethyl)-4,5-dihydro-1,3-thiazol-2-yl]-5-(trifluoromethoxy)-1H-indol-7-yl]thiophene-2-sulfonamideSCHEMBL2661528
REACTIONS
