methyl N-{4-[4-methyl-5-(4-methylphenyl)-1,1-dioxo-1H-1lambda~6~,2-thiazol-3-yl]-1,4-diazepane-1-carbonyl}-beta-alaninate
Chemical Structure Depiction of
methyl N-{4-[4-methyl-5-(4-methylphenyl)-1,1-dioxo-1H-1lambda~6~,2-thiazol-3-yl]-1,4-diazepane-1-carbonyl}-beta-alaninate
methyl N-{4-[4-methyl-5-(4-methylphenyl)-1,1-dioxo-1H-1lambda~6~,2-thiazol-3-yl]-1,4-diazepane-1-carbonyl}-beta-alaninate
Compound characteristics
| Compound ID: | T379-0004 |
| Compound Name: | methyl N-{4-[4-methyl-5-(4-methylphenyl)-1,1-dioxo-1H-1lambda~6~,2-thiazol-3-yl]-1,4-diazepane-1-carbonyl}-beta-alaninate |
| Molecular Weight: | 448.54 |
| Molecular Formula: | C21 H28 N4 O5 S |
| Smiles: | CC1=C(c2ccc(C)cc2)S(N=C1N1CCCN(CC1)C(NCCC(=O)OC)=O)(=O)=O |
| Stereo: | ACHIRAL |
| logP: | 2.0701 |
| logD: | 2.0701 |
| logSw: | -2.736 |
| Hydrogen bond acceptors count: | 10 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 90.752 |
| InChI Key: | ZDGWHQAXSDNRGF-UHFFFAOYSA-N |