Y97
Summary
| Name: | 5-(azetidin-3-ylamino)-2-methyl-~{N}-[(1~{R})-1-[3-[5-[[[(3~{R})-oxolan-3-yl]amino]methyl]thiophen-2-yl]phenyl]ethyl]benzamide |
| Formula: | C28 H34 N4 O2 S |
| Formal charge: | 0 |
| Formula weight: | 490.66 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 5-(azetidin-3-ylamino)-2-methyl-~{N}-[(1~{R})-1-[3-[5-[[[(3~{R})-oxolan-3-yl]amino]methyl]thiophen-2-yl]phenyl]ethyl]benzamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C28H34N4O2S/c1-18-6-7-22(32-24-14-29-15-24)13-26(18)28(33)31-19(2)20-4-3-5-21(12-20)27-9-8-25(35-27)16-30-23-10-11-34-17-23/h3-9,12-13,19,23-24,29-30,32H,10-11,14-17H2,1-2H3,(H,31,33)/t19-,23-/m1/s1 |
| InChIKey | InChI | 1.03 | JZRRCGQQCZGHEA-AUSIDOKSSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H](NC(=O)c1cc(NC2CNC2)ccc1C)c3cccc(c3)c4sc(CN[C@@H]5CCOC5)cc4 |
| SMILES | CACTVS | 3.385 | C[CH](NC(=O)c1cc(NC2CNC2)ccc1C)c3cccc(c3)c4sc(CN[CH]5CCOC5)cc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1ccc(cc1C(=O)N[C@H](C)c2cccc(c2)c3ccc(s3)CN[C@@H]4CCOC4)NC5CNC5 |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1ccc(cc1C(=O)NC(C)c2cccc(c2)c3ccc(s3)CNC4CCOC4)NC5CNC5 |
