dimethyl 2-[[4-[(4-acetamidophenyl)methyl]-1,4-diazepan-1-yl]carbothioylamino]butanedioate

Systemtic Name: dimethyl 2-[[4-[(4-acetamidophenyl)methyl]-1,4-diazepan-1-yl]carbothioylamino]butanedioate Openeye Name: dimethyl 2-[[4-[(4-acetamidophenyl)methyl]-1,4-diazepane-1-carbothioyl]amino]butanedioate CAS Name: 2-[[[4-[(4-acetamidophenyl)methyl]-1,4-diazepan-1-yl]-sulfanylidenemethyl]amino]butanedioic acid dimethyl ester IUPAC Name: dimethyl 2-[[4-[(4-acetamidophenyl)methyl]-1,4-diazepane-1-carbothioyl]amino]butanedioate Traditional Name: 2-[[4-(4-acetamidobenzyl)-1,4-diazepane-1-carbothioyl]amino]succinic acid dimethyl ester Formula: C21H30N4O5S MolecularWeight: 450.5517

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NC1=CC=C(C=C1)CN2CCCN(CC2)C(=S)NC(CC(=O)OC)C(=O)OC

Isomeric SMILES

CC(=O)NC1=CC=C(C=C1)CN2CCCN(CC2)C(=S)NC(CC(=O)OC)C(=O)OC

InChI

InChI=1S/C21H30N4O5S/c1-15(26)22-17-7-5-16(6-8-17)14-24-9-4-10-25(12-11-24)21(31)23-18(20(28)30-3)13-19(27)29-2/h5-8,18H,4,9-14H2,1-3H3,(H,22,26)(H,23,31)