methyl 5-[[4-(cyclooctylcarbamothioyl)-1,4-diazepan-1-yl]methyl]furan-2-carboxylate

Systemtic Name: methyl 5-[[4-(cyclooctylcarbamothioyl)-1,4-diazepan-1-yl]methyl]furan-2-carboxylate Openeye Name: methyl 5-[[4-(cyclooctylcarbamothioyl)-1,4-diazepan-1-yl]methyl]furan-2-carboxylate CAS Name: 5-[[4-[(cyclooctylamino)-sulfanylidenemethyl]-1,4-diazepan-1-yl]methyl]-2-furancarboxylic acid methyl ester IUPAC Name: methyl 5-[[4-(cyclooctylcarbamothioyl)-1,4-diazepan-1-yl]methyl]furan-2-carboxylate Traditional Name: 5-[[4-(cyclooctylthiocarbamoyl)-1,4-diazepan-1-yl]methyl]furan-2-carboxylic acid methyl ester Formula: C21H33N3O3S MolecularWeight: 407.57002

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(O1)CN2CCCN(CC2)C(=S)NC3CCCCCCC3

Isomeric SMILES

COC(=O)C1=CC=C(O1)CN2CCCN(CC2)C(=S)NC3CCCCCCC3

InChI

InChI=1S/C21H33N3O3S/c1-26-20(25)19-11-10-18(27-19)16-23-12-7-13-24(15-14-23)21(28)22-17-8-5-3-2-4-6-9-17/h10-11,17H,2-9,12-16H2,1H3,(H,22,28)