JLW
Summary
| Name: | 3-[[4-[[(1~{R})-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-1,1-bis(oxidanylidene)-1,2,5-thiadiazol-3-yl]amino]-~{N},~{N},6-trimethyl-2-oxidanyl-benzamide |
| Formula: | C22 H29 N5 O5 S |
| Formal charge: | 0 |
| Formula weight: | 475.561 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 3-[[4-[[(1~{R})-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-1,1-bis(oxidanylidene)-1,2,5-thiadiazol-3-yl]amino]-~{N},~{N},6-trimethyl-2-oxidanyl-benzamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C22H29N5O5S/c1-12-8-10-14(17(28)16(12)21(29)27(6)7)23-19-20(26-33(30,31)25-19)24-18(22(3,4)5)15-11-9-13(2)32-15/h8-11,18,28H,1-7H3,(H,23,25)(H,24,26)/t18-/m0/s1 |
| InChIKey | InChI | 1.03 | MAYXLCLBDVEYAL-SFHVURJKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN(C)C(=O)c1c(C)ccc(NC2=N[S](=O)(=O)N=C2N[C@@H](c3oc(C)cc3)C(C)(C)C)c1O |
| SMILES | CACTVS | 3.385 | CN(C)C(=O)c1c(C)ccc(NC2=N[S](=O)(=O)N=C2N[CH](c3oc(C)cc3)C(C)(C)C)c1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1ccc(c(c1C(=O)N(C)C)O)NC2=NS(=O)(=O)N=C2N[C@@H](c3ccc(o3)C)C(C)(C)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1ccc(c(c1C(=O)N(C)C)O)NC2=NS(=O)(=O)N=C2NC(c3ccc(o3)C)C(C)(C)C |
