RMJ
概要
| 表記: | 2-[(4-amino-6,7-dihydro-5H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(piperidin-1-yl)ethyl]acetamide |
| 組成式: | C18 H25 N5 O S2 |
| 電荷: | 0 |
| 化学式量: | 391.554 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-dihydro-5H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(piperidin-1-yl)ethyl]acetamide |
| OpenEye OEToolkits | 2.0.7 | 2-[(12-azanyl-7-thia-9,11-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(8),2(6),9,11-tetraen-10-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)sc3c2CCC3)=O)N4CCCCC4 |
| InChI | InChI | 1.03 | InChI=1S/C18H25N5OS2/c19-16-15-12-5-4-6-13(12)26-17(15)22-18(21-16)25-11-14(24)20-7-10-23-8-2-1-3-9-23/h1-11H2,(H,20,24)(H2,19,21,22) |
| InChIKey | InChI | 1.03 | WRJMGHAVQTXKPD-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1nc(SCC(=O)NCCN2CCCCC2)nc3sc4CCCc4c13 |
| SMILES | CACTVS | 3.385 | Nc1nc(SCC(=O)NCCN2CCCCC2)nc3sc4CCCc4c13 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C1CCN(CC1)CCNC(=O)CSc2nc(c3c4c(sc3n2)CCC4)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | C1CCN(CC1)CCNC(=O)CSc2nc(c3c4c(sc3n2)CCC4)N |
