7LI
Summary
| Name: | (5Z)-5-{2-[(3R)-3-aminopiperidin-1-yl]-3-(propan-2-yloxy)benzylidene}-1,3-thiazolidine-2,4-dione |
| Formula: | C18 H23 N3 O3 S |
| Formal charge: | 0 |
| Formula weight: | 361.459 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (5Z)-5-{2-[(3R)-3-aminopiperidin-1-yl]-3-(propan-2-yloxy)benzylidene}-1,3-thiazolidine-2,4-dione |
| OpenEye OEToolkits | 1.7.6 | (5Z)-5-[[2-[(1S,3R)-3-azanylpiperidin-1-yl]-3-propan-2-yloxy-phenyl]methylidene]-1,3-thiazolidine-2,4-dione |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C1C(\SC(=O)N1)=C\c2cccc(OC(C)C)c2N3CCCC(N)C3 |
| InChI | InChI | 1.03 | InChI=1S/C18H23N3O3S/c1-11(2)24-14-7-3-5-12(9-15-17(22)20-18(23)25-15)16(14)21-8-4-6-13(19)10-21/h3,5,7,9,11,13H,4,6,8,10,19H2,1-2H3,(H,20,22,23)/b15-9-/t13-/m1/s1 |
| InChIKey | InChI | 1.03 | ULMRMVZQMKZWKJ-MLJKTZRHSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(C)Oc1cccc(\C=C2/SC(=O)NC2=O)c1N3CCC[C@@H](N)C3 |
| SMILES | CACTVS | 3.370 | CC(C)Oc1cccc(C=C2SC(=O)NC2=O)c1N3CCC[CH](N)C3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(C)Oc1cccc(c1[N@]2CCC[C@H](C2)N)/C=C\3/C(=O)NC(=O)S3 |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)Oc1cccc(c1N2CCCC(C2)N)C=C3C(=O)NC(=O)S3 |
