NVM
Summary
| Name: | [(4R)-4-methyl-2,3,4,5-tetrahydro-1H-azepin-1-yl](1,3-thiazol-4-yl)methanone |
| Formula: | C11 H14 N2 O S |
| Formal charge: | 0 |
| Formula weight: | 222.307 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | [(4R)-4-methyl-2,3,4,5-tetrahydro-1H-azepin-1-yl](1,3-thiazol-4-yl)methanone |
| OpenEye OEToolkits | 2.0.6 | [(4~{R})-4-methyl-2,3,4,5-tetrahydroazepin-1-yl]-(1,3-thiazol-4-yl)methanone |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | N1(CCC(C)CC=C1)C(=O)c2cscn2 |
| InChI | InChI | 1.03 | InChI=1S/C11H14N2OS/c1-9-3-2-5-13(6-4-9)11(14)10-7-15-8-12-10/h2,5,7-9H,3-4,6H2,1H3/t9-/m1/s1 |
| InChIKey | InChI | 1.03 | UZPOAAASLKBFBY-SECBINFHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H]1CCN(C=CC1)C(=O)c2cscn2 |
| SMILES | CACTVS | 3.385 | C[CH]1CCN(C=CC1)C(=O)c2cscn2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C[C@H]1CCN(C=CC1)C(=O)c2cscn2 |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC1CCN(C=CC1)C(=O)c2cscn2 |
