KT9
Summary
| Name: | N-(3-methyl-5-{[(2S)-4-oxoazetidin-2-yl]oxy}phenyl)-2-(pyrimidin-5-yl)acetamide |
| Formula: | C16 H16 N4 O3 |
| Formal charge: | 0 |
| Formula weight: | 312.323 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-(3-methyl-5-{[(2S)-4-oxoazetidin-2-yl]oxy}phenyl)-2-(pyrimidin-5-yl)acetamide |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[3-methyl-5-[(2~{S})-4-oxidanylideneazetidin-2-yl]oxy-phenyl]-2-pyrimidin-5-yl-ethanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Cc1cc(cc(OC2CC(=O)N2)c1)NC(=O)Cc1cncnc1 |
| InChI | InChI | 1.06 | InChI=1S/C16H16N4O3/c1-10-2-12(5-13(3-10)23-16-6-15(22)20-16)19-14(21)4-11-7-17-9-18-8-11/h2-3,5,7-9,16H,4,6H2,1H3,(H,19,21)(H,20,22)/t16-/m0/s1 |
| InChIKey | InChI | 1.06 | BBXRTGNKDKIMPV-INIZCTEOSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1cc(NC(=O)Cc2cncnc2)cc(O[C@H]3CC(=O)N3)c1 |
| SMILES | CACTVS | 3.385 | Cc1cc(NC(=O)Cc2cncnc2)cc(O[CH]3CC(=O)N3)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1cc(cc(c1)O[C@H]2CC(=O)N2)NC(=O)Cc3cncnc3 |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1cc(cc(c1)OC2CC(=O)N2)NC(=O)Cc3cncnc3 |
