N-({5-[(2-{[5-(ethylsulfanyl)-1,3,4-thiadiazol-2-yl]amino}-2-oxoethyl)sulfanyl]-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl}methyl)-2-methyl-3-nitrobenzamide
Chemical Structure Depiction of
N-({5-[(2-{[5-(ethylsulfanyl)-1,3,4-thiadiazol-2-yl]amino}-2-oxoethyl)sulfanyl]-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl}methyl)-2-methyl-3-nitrobenzamide
N-({5-[(2-{[5-(ethylsulfanyl)-1,3,4-thiadiazol-2-yl]amino}-2-oxoethyl)sulfanyl]-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl}methyl)-2-methyl-3-nitrobenzamide
Compound characteristics
| Compound ID: | K400-05212 |
| Compound Name: | N-({5-[(2-{[5-(ethylsulfanyl)-1,3,4-thiadiazol-2-yl]amino}-2-oxoethyl)sulfanyl]-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl}methyl)-2-methyl-3-nitrobenzamide |
| Molecular Weight: | 588.66 |
| Molecular Formula: | C23 H21 F N8 O4 S3 |
| Smiles: | CCSc1nnc(NC(CSc2nnc(CNC(c3cccc(c3C)[N+]([O-])=O)=O)n2c2ccc(cc2)F)=O)s1 |
| Stereo: | ACHIRAL |
| logP: | 4.5045 |
| logD: | 4.5027 |
| logSw: | -4.4642 |
| Hydrogen bond acceptors count: | 14 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 129.51 |
| InChI Key: | LUYNHKVBMFABIB-UHFFFAOYSA-N |