A1CQW
Summary
| Name: | N-[3-(3-{[(2S)-2-hydroxybutyl]amino}-3-oxoprop-1-yn-1-yl)phenyl]-5-methyl-1,2-oxazole-3-carboxamide |
| Formula: | C18 H19 N3 O4 |
| Formal charge: | 0 |
| Formula weight: | 341.361 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | N-[3-(3-{[(2S)-2-hydroxybutyl]amino}-3-oxoprop-1-yn-1-yl)phenyl]-5-methyl-1,2-oxazole-3-carboxamide |
| OpenEye OEToolkits | 3.1.0.0 | 5-methyl-~{N}-[3-[3-[[(2~{S})-2-oxidanylbutyl]amino]-3-oxidanylidene-prop-1-ynyl]phenyl]-1,2-oxazole-3-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | Cc1cc(no1)C(=O)Nc1cc(C#CC(=O)NCC(O)CC)ccc1 |
| InChI | InChI | 1.06 | InChI=1S/C18H19N3O4/c1-3-15(22)11-19-17(23)8-7-13-5-4-6-14(10-13)20-18(24)16-9-12(2)25-21-16/h4-6,9-10,15,22H,3,11H2,1-2H3,(H,19,23)(H,20,24)/t15-/m0/s1 |
| InChIKey | InChI | 1.06 | DGIPRXQUEIVMND-HNNXBMFYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC[C@H](O)CNC(=O)C#Cc1cccc(NC(=O)c2cc(C)on2)c1 |
| SMILES | CACTVS | 3.385 | CC[CH](O)CNC(=O)C#Cc1cccc(NC(=O)c2cc(C)on2)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CC[C@@H](CNC(=O)C#Cc1cccc(c1)NC(=O)c2cc(on2)C)O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CCC(CNC(=O)C#Cc1cccc(c1)NC(=O)c2cc(on2)C)O |
