GJ4
Summary
| Name: | (2~{R})-1-[4-(4-ethanoyl-3-ethyl-5-methyl-1~{H}-pyrrol-2-yl)-1,3-thiazol-2-yl]-~{N}-(4-oxidanylbutyl)piperazine-2-carboxamide |
| Formula: | C21 H31 N5 O3 S |
| Formal charge: | 0 |
| Formula weight: | 433.568 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{R})-1-[4-(4-ethanoyl-3-ethyl-5-methyl-1~{H}-pyrrol-2-yl)-1,3-thiazol-2-yl]-~{N}-(4-oxidanylbutyl)piperazine-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C21H31N5O3S/c1-4-15-18(14(3)28)13(2)24-19(15)16-12-30-21(25-16)26-9-8-22-11-17(26)20(29)23-7-5-6-10-27/h12,17,22,24,27H,4-11H2,1-3H3,(H,23,29)/t17-/m1/s1 |
| InChIKey | InChI | 1.06 | BZHIMJWVFLBIRF-QGZVFWFLSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCc1c([nH]c(C)c1C(C)=O)c2csc(n2)N3CCNC[C@@H]3C(=O)NCCCCO |
| SMILES | CACTVS | 3.385 | CCc1c([nH]c(C)c1C(C)=O)c2csc(n2)N3CCNC[CH]3C(=O)NCCCCO |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCc1c(c([nH]c1c2csc(n2)N3CCNC[C@@H]3C(=O)NCCCCO)C)C(=O)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCc1c(c([nH]c1c2csc(n2)N3CCNCC3C(=O)NCCCCO)C)C(=O)C |
