C2D
Summary
| Name: | 6-CHLORO-1-(2-{[(5-CHLORO-1-BENZOTHIEN-3-YL)METHYL]AMINO}ETHYL)-3-[(2-PYRIDIN-2-YLETHYL)AMINO]-1,4-DIHYDROPYRAZIN-2-OL |
| Formula: | C22 H31 Cl2 N5 O S |
| Formal charge: | 0 |
| Formula weight: | 484.485 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (2R,6S)-6-chloro-1-(2-{[(5-chloro-1-benzothiophen-3-yl)methyl]amino}ethyl)-3-({2-[(2R)-piperidin-2-yl]ethyl}amino)-1,2,5,6-tetrahydropyrazin-2-ol |
| OpenEye OEToolkits | 1.5.0 | 6-chloro-1-[2-[(5-chloro-1-benzothiophen-3-yl)methylamino]ethyl]-3-(2-piperidin-2-ylethylamino)-5,6-dihydro-2H-pyrazin-2-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | ClC1N(C(O)C(=NC1)NCCC2NCCCC2)CCNCc3c4cc(Cl)ccc4sc3 |
| SMILES_CANONICAL | CACTVS | 3.341 | O[C@H]1N(CCNCc2csc3ccc(Cl)cc23)[C@@H](Cl)CN=C1NCC[C@H]4CCCCN4 |
| SMILES | CACTVS | 3.341 | O[CH]1N(CCNCc2csc3ccc(Cl)cc23)[CH](Cl)CN=C1NCC[CH]4CCCCN4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1cc2c(cc1Cl)c(cs2)CNCCN3C(CN=C(C3O)NCCC4CCCCN4)Cl |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1cc2c(cc1Cl)c(cs2)CNCCN3C(CN=C(C3O)NCCC4CCCCN4)Cl |
| InChI | InChI | 1.03 | InChI=1S/C22H31Cl2N5OS/c23-16-4-5-19-18(11-16)15(14-31-19)12-25-9-10-29-20(24)13-28-21(22(29)30)27-8-6-17-3-1-2-7-26-17/h4-5,11,14,17,20,22,25-26,30H,1-3,6-10,12-13H2,(H,27,28)/t17-,20-,22?/m1/s1 |
| InChIKey | InChI | 1.03 | YHTGPUXGIBWHPN-IKQMYLSPSA-N |
