A1IYG
Summary
| Name: | 6-[3-[[(3~{S})-1-(2-thiophen-3-ylphenyl)pyrrolidin-3-yl]amino]propoxy]-4~{H}-1,4-benzoxazin-3-one |
| Formula: | C25 H27 N3 O3 S |
| Formal charge: | 0 |
| Formula weight: | 449.565 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 6-[3-[[(3~{S})-1-(2-thiophen-3-ylphenyl)pyrrolidin-3-yl]amino]propoxy]-4~{H}-1,4-benzoxazin-3-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C25H27N3O3S/c29-25-16-31-24-7-6-20(14-22(24)27-25)30-12-3-10-26-19-8-11-28(15-19)23-5-2-1-4-21(23)18-9-13-32-17-18/h1-2,4-7,9,13-14,17,19,26H,3,8,10-12,15-16H2,(H,27,29)/t19-/m0/s1 |
| InChIKey | InChI | 1.06 | GAUUHDKNCXFZEI-IBGZPJMESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O=C1COc2ccc(OCCCN[C@H]3CCN(C3)c4ccccc4c5cscc5)cc2N1 |
| SMILES | CACTVS | 3.385 | O=C1COc2ccc(OCCCN[CH]3CCN(C3)c4ccccc4c5cscc5)cc2N1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc(c(c1)c2ccsc2)N3CC[C@@H](C3)NCCCOc4ccc5c(c4)NC(=O)CO5 |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(c(c1)c2ccsc2)N3CCC(C3)NCCCOc4ccc5c(c4)NC(=O)CO5 |
