A1H02
Summary
| Name: | 2-[4-chloranyl-9-oxidanylidene-12-(2-oxidanylpropan-2-yl)-5-thia-1,10,11-triazatricyclo[6.4.0.0^{2,6}]dodeca-2(6),3,7,11-tetraen-10-yl]-~{N}-[(3~{R})-1-methylpiperidin-3-yl]ethanamide |
| Formula: | C19 H24 Cl N5 O3 S |
| Formal charge: | 0 |
| Formula weight: | 437.944 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 2-[4-chloranyl-9-oxidanylidene-12-(2-oxidanylpropan-2-yl)-5-thia-1,10,11-triazatricyclo[6.4.0.0^{2,6}]dodeca-2(6),3,7,11-tetraen-10-yl]-~{N}-[(3~{R})-1-methylpiperidin-3-yl]ethanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C19H24ClN5O3S/c1-19(2,28)18-22-24(10-16(26)21-11-5-4-6-23(3)9-11)17(27)13-7-14-12(25(13)18)8-15(20)29-14/h7-8,11,28H,4-6,9-10H2,1-3H3,(H,21,26) |
| InChIKey | InChI | 1.06 | AXAOJXUYQVCGBD-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN1CCC[C@H](C1)NC(=O)CN2N=C(n3c(cc4sc(Cl)cc34)C2=O)C(C)(C)O |
| SMILES | CACTVS | 3.385 | CN1CCC[CH](C1)NC(=O)CN2N=C(n3c(cc4sc(Cl)cc34)C2=O)C(C)(C)O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)(C1=NN(C(=O)c2n1c3cc(sc3c2)Cl)CC(=O)N[C@@H]4CCCN(C4)C)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)(C1=NN(C(=O)c2n1c3cc(sc3c2)Cl)CC(=O)NC4CCCN(C4)C)O |
