pentyl 2-[3-oxidanylidene-1-[(2-propan-2-yloxyphenyl)carbonylcarbamothioyl]piperazin-2-yl]ethanoate

Systemtic Name: pentyl 2-[3-oxidanylidene-1-[(2-propan-2-yloxyphenyl)carbonylcarbamothioyl]piperazin-2-yl]ethanoate Openeye Name: pentyl 2-[1-[(2-isopropoxybenzoyl)carbamothioyl]-3-oxo-piperazin-2-yl]acetate CAS Name: 2-[3-oxo-1-[[[oxo-(2-propan-2-yloxyphenyl)methyl]amino]-sulfanylidenemethyl]-2-piperazinyl]acetic acid pentyl ester IUPAC Name: pentyl 2-[3-oxo-1-[(2-propan-2-yloxybenzoyl)carbamothioyl]piperazin-2-yl]acetate Traditional Name: 2-[1-[(2-isopropoxybenzoyl)thiocarbamoyl]-3-keto-piperazin-2-yl]acetic acid amyl ester Formula: C22H31N3O5S MolecularWeight: 449.56364

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCOC(=O)CC1C(=O)NCCN1C(=S)NC(=O)C2=CC=CC=C2OC(C)C

Isomeric SMILES

CCCCCOC(=O)CC1C(=O)NCCN1C(=S)NC(=O)C2=CC=CC=C2OC(C)C

InChI

InChI=1S/C22H31N3O5S/c1-4-5-8-13-29-19(26)14-17-21(28)23-11-12-25(17)22(31)24-20(27)16-9-6-7-10-18(16)30-15(2)3/h6-7,9-10,15,17H,4-5,8,11-14H2,1-3H3,(H,23,28)(H,24,27,31)