LQ6
Summary
| Name: | (2~{S})-4-[[2,4-bis(oxidanylidene)-1~{H}-pyrimidin-6-yl]carbonyl]-1-(3,4-dichlorophenyl)-~{N}-(thiophen-2-ylmethyl)piperazine-2-carboxamide |
| Formula: | C21 H19 Cl2 N5 O4 S |
| Formal charge: | 0 |
| Formula weight: | 508.378 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-4-[[2,4-bis(oxidanylidene)-1~{H}-pyrimidin-6-yl]carbonyl]-1-(3,4-dichlorophenyl)-~{N}-(thiophen-2-ylmethyl)piperazine-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C21H19Cl2N5O4S/c22-14-4-3-12(8-15(14)23)28-6-5-27(20(31)16-9-18(29)26-21(32)25-16)11-17(28)19(30)24-10-13-2-1-7-33-13/h1-4,7-9,17H,5-6,10-11H2,(H,24,30)(H2,25,26,29,32)/t17-/m0/s1 |
| InChIKey | InChI | 1.06 | PBLOKSLGZKWIQI-KRWDZBQOSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Clc1ccc(cc1Cl)N2CCN(C[C@H]2C(=O)NCc3sccc3)C(=O)C4=CC(=O)NC(=O)N4 |
| SMILES | CACTVS | 3.385 | Clc1ccc(cc1Cl)N2CCN(C[CH]2C(=O)NCc3sccc3)C(=O)C4=CC(=O)NC(=O)N4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(sc1)CNC(=O)[C@@H]2CN(CCN2c3ccc(c(c3)Cl)Cl)C(=O)C4=CC(=O)NC(=O)N4 |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(sc1)CNC(=O)C2CN(CCN2c3ccc(c(c3)Cl)Cl)C(=O)C4=CC(=O)NC(=O)N4 |
