RM7
概要
| 表記: | 2-[(4-amino-6,7,8,9-tetrahydro-5H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(piperidin-1-yl)ethyl]acetamide |
| 組成式: | C20 H29 N5 O S2 |
| 電荷: | 0 |
| 化学式量: | 419.607 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 | 2-[(4-amino-6,7,8,9-tetrahydro-5H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(piperidin-1-yl)ethyl]acetamide |
| OpenEye OEToolkits | 2.0.7 | 2-[(3-azanyl-8-thia-4,6-diazatricyclo[7.5.0.0^{2,7}]tetradeca-1(9),2(7),3,5-tetraen-5-yl)sulfanyl]-~{N}-(2-piperidin-1-ylethyl)ethanamide |
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 | C(CNC(CSc1nc(N)c2c(n1)sc3c2CCCCC3)=O)N4CCCCC4 |
| InChI | InChI | 1.03 | InChI=1S/C20H29N5OS2/c21-18-17-14-7-3-1-4-8-15(14)28-19(17)24-20(23-18)27-13-16(26)22-9-12-25-10-5-2-6-11-25/h1-13H2,(H,22,26)(H2,21,23,24) |
| InChIKey | InChI | 1.03 | ZJUBDERDNUODTD-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1nc(SCC(=O)NCCN2CCCCC2)nc3sc4CCCCCc4c13 |
| SMILES | CACTVS | 3.385 | Nc1nc(SCC(=O)NCCN2CCCCC2)nc3sc4CCCCCc4c13 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C1CCc2c(sc3c2c(nc(n3)SCC(=O)NCCN4CCCCC4)N)CC1 |
| SMILES | OpenEye OEToolkits | 2.0.7 | C1CCc2c(sc3c2c(nc(n3)SCC(=O)NCCN4CCCCC4)N)CC1 |
