VEQ
Summary
| Name: | N-[5-[2-[(1S)-1-cyclopropylethyl]-7-[[4-[(dimethylamino)methyl]phenyl]sulfamoyl]-1-oxidanylidene-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]ethanamide |
| Formula: | C28 H33 N5 O4 S2 |
| Formal charge: | 0 |
| Formula weight: | 567.723 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[5-[2-[(1~{S})-1-cyclopropylethyl]-7-[[4-[(dimethylamino)methyl]phenyl]sulfamoyl]-1-oxidanylidene-3~{H}-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]ethanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C28H33N5O4S2/c1-16-26(38-28(29-16)30-18(3)34)21-12-22-15-33(17(2)20-8-9-20)27(35)25(22)24(13-21)39(36,37)31-23-10-6-19(7-11-23)14-32(4)5/h6-7,10-13,17,20,31H,8-9,14-15H2,1-5H3,(H,29,30,34)/t17-/m0/s1 |
| InChIKey | InChI | 1.03 | OMXQWLDNOXGCSM-KRWDZBQOSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H](C1CC1)N2Cc3cc(cc(c3C2=O)[S](=O)(=O)Nc4ccc(CN(C)C)cc4)c5sc(NC(C)=O)nc5C |
| SMILES | CACTVS | 3.385 | C[CH](C1CC1)N2Cc3cc(cc(c3C2=O)[S](=O)(=O)Nc4ccc(CN(C)C)cc4)c5sc(NC(C)=O)nc5C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1c(sc(n1)NC(=O)C)c2cc3c(c(c2)S(=O)(=O)Nc4ccc(cc4)CN(C)C)C(=O)N(C3)[C@@H](C)C5CC5 |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1c(sc(n1)NC(=O)C)c2cc3c(c(c2)S(=O)(=O)Nc4ccc(cc4)CN(C)C)C(=O)N(C3)C(C)C5CC5 |
