92Q
Summary
| Name: | ~{N}-(2-chloranyl-6-methyl-phenyl)-2-[[3-[[(3~{S})-pyrrolidin-3-yl]carbamoyl]phenyl]amino]-1,3-thiazole-5-carboxamide |
| Formula: | C22 H22 Cl N5 O2 S |
| Formal charge: | 0 |
| Formula weight: | 455.96 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | ~{N}-(2-chloranyl-6-methyl-phenyl)-2-[[3-[[(3~{S})-pyrrolidin-3-yl]carbamoyl]phenyl]amino]-1,3-thiazole-5-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C22H22ClN5O2S/c1-13-4-2-7-17(23)19(13)28-21(30)18-12-25-22(31-18)27-15-6-3-5-14(10-15)20(29)26-16-8-9-24-11-16/h2-7,10,12,16,24H,8-9,11H2,1H3,(H,25,27)(H,26,29)(H,28,30)/t16-/m0/s1 |
| InChIKey | InChI | 1.03 | NFJBJEVYNAEEOP-INIZCTEOSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1cccc(Cl)c1NC(=O)c2sc(Nc3cccc(c3)C(=O)N[C@H]4CCNC4)nc2 |
| SMILES | CACTVS | 3.385 | Cc1cccc(Cl)c1NC(=O)c2sc(Nc3cccc(c3)C(=O)N[CH]4CCNC4)nc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | Cc1cccc(c1NC(=O)c2cnc(s2)Nc3cccc(c3)C(=O)N[C@H]4CCNC4)Cl |
| SMILES | OpenEye OEToolkits | 2.0.6 | Cc1cccc(c1NC(=O)c2cnc(s2)Nc3cccc(c3)C(=O)NC4CCNC4)Cl |
