XNO
概要
表記: | xanomeline |
別名: | (5M)-5-[4-(hexyloxy)-1,2,5-thiadiazol-3-yl]-1-methyl-1,2,3,6-tetrahydropyridine |
組成式: | C14 H23 N3 O S |
電荷: | 0 |
化学式量: | 281.417 Da |
分子種別: | non-polymer |
化合物名
プログラム | バージョン | 表記 |
ACDLabs | 12.01 | (5M)-5-[4-(hexyloxy)-1,2,5-thiadiazol-3-yl]-1-methyl-1,2,3,6-tetrahydropyridine |
OpenEye OEToolkits | 2.0.7 | 3-hexoxy-4-(1-methyl-3,6-dihydro-2~{H}-pyridin-5-yl)-1,2,5-thiadiazole |
化合物記述子(線形表記)
種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | CN1CCC=C(C1)c1nsnc1OCCCCCC |
InChI | InChI | 1.06 | InChI=1S/C14H23N3OS/c1-3-4-5-6-10-18-14-13(15-19-16-14)12-8-7-9-17(2)11-12/h8H,3-7,9-11H2,1-2H3 |
InChIKey | InChI | 1.06 | JOLJIIDDOBNFHW-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CCCCCCOc1nsnc1C2=CCCN(C)C2 |
SMILES | CACTVS | 3.385 | CCCCCCOc1nsnc1C2=CCCN(C)C2 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCCCCCOc1c(nsn1)C2=CCCN(C2)C |
SMILES | OpenEye OEToolkits | 2.0.7 | CCCCCCOc1c(nsn1)C2=CCCN(C2)C |