VNS
Summary
| Name: | (2R)-2-(5-fluoro-2-hydroxyphenyl)-2-{6-[4-(1-methylpiperidin-4-yl)phenyl]-1-oxo-1,3-dihydro-2H-isoindol-2-yl}-N-(1,3-thiazol-2-yl)acetamide |
| Formula: | C31 H29 F N4 O3 S |
| Formal charge: | 0 |
| Formula weight: | 556.65 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2R)-2-(5-fluoro-2-hydroxyphenyl)-2-{6-[4-(1-methylpiperidin-4-yl)phenyl]-1-oxo-1,3-dihydro-2H-isoindol-2-yl}-N-(1,3-thiazol-2-yl)acetamide |
| OpenEye OEToolkits | 2.0.7 | (2~{R})-2-(5-fluoranyl-2-oxidanyl-phenyl)-2-[5-[4-(1-methylpiperidin-4-yl)phenyl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-(1,3-thiazol-2-yl)ethanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(Nc1nccs1)C(c2cc(F)ccc2O)N6C(c3c(ccc(c3)c4ccc(cc4)C5CCN(C)CC5)C6)=O |
| InChI | InChI | 1.03 | InChI=1S/C31H29FN4O3S/c1-35-13-10-21(11-14-35)19-2-4-20(5-3-19)22-6-7-23-18-36(30(39)25(23)16-22)28(26-17-24(32)8-9-27(26)37)29(38)34-31-33-12-15-40-31/h2-9,12,15-17,21,28,37H,10-11,13-14,18H2,1H3,(H,33,34,38)/t28-/m1/s1 |
| InChIKey | InChI | 1.03 | SYTVDTWRIZNVEW-MUUNZHRXSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN1CCC(CC1)c2ccc(cc2)c3ccc4CN([C@@H](C(=O)Nc5sccn5)c6cc(F)ccc6O)C(=O)c4c3 |
| SMILES | CACTVS | 3.385 | CN1CCC(CC1)c2ccc(cc2)c3ccc4CN([CH](C(=O)Nc5sccn5)c6cc(F)ccc6O)C(=O)c4c3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CN1CCC(CC1)c2ccc(cc2)c3ccc4c(c3)C(=O)N(C4)[C@H](c5cc(ccc5O)F)C(=O)Nc6nccs6 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CN1CCC(CC1)c2ccc(cc2)c3ccc4c(c3)C(=O)N(C4)C(c5cc(ccc5O)F)C(=O)Nc6nccs6 |
