pentyl 2-[1-[(4-heptoxyphenyl)carbonylcarbamothioyl]-3-oxidanylidene-piperazin-2-yl]ethanoate

Systemtic Name: pentyl 2-[1-[(4-heptoxyphenyl)carbonylcarbamothioyl]-3-oxidanylidene-piperazin-2-yl]ethanoate Openeye Name: pentyl 2-[1-[(4-heptoxybenzoyl)carbamothioyl]-3-oxo-piperazin-2-yl]acetate CAS Name: 2-[1-[[[(4-heptoxyphenyl)-oxomethyl]amino]-sulfanylidenemethyl]-3-oxo-2-piperazinyl]acetic acid pentyl ester IUPAC Name: pentyl 2-[1-[(4-heptoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate Traditional Name: 2-[1-[(4-heptoxybenzoyl)thiocarbamoyl]-3-keto-piperazin-2-yl]acetic acid amyl ester Formula: C26H39N3O5S MolecularWeight: 505.66996

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCOC1=CC=C(C=C1)C(=O)NC(=S)N2CCNC(=O)C2CC(=O)OCCCCC

Isomeric SMILES

CCCCCCCOC1=CC=C(C=C1)C(=O)NC(=S)N2CCNC(=O)C2CC(=O)OCCCCC

InChI

InChI=1S/C26H39N3O5S/c1-3-5-7-8-10-17-33-21-13-11-20(12-14-21)24(31)28-26(35)29-16-15-27-25(32)22(29)19-23(30)34-18-9-6-4-2/h11-14,22H,3-10,15-19H2,1-2H3,(H,27,32)(H,28,31,35)