3-phenylpropyl 5-oxidanylidene-5-[(4-piperidin-1-ylsulfonylphenyl)carbamothioylamino]pentanoate

Systemtic Name: 3-phenylpropyl 5-oxidanylidene-5-[(4-piperidin-1-ylsulfonylphenyl)carbamothioylamino]pentanoate Openeye Name: 3-phenylpropyl 5-oxo-5-[[4-(1-piperidylsulfonyl)phenyl]carbamothioylamino]pentanoate CAS Name: 5-oxo-5-[[[4-(1-piperidinylsulfonyl)anilino]-sulfanylidenemethyl]amino]pentanoic acid 3-phenylpropyl ester IUPAC Name: 3-phenylpropyl 5-oxo-5-[(4-piperidin-1-ylsulfonylphenyl)carbamothioylamino]pentanoate Traditional Name: 5-keto-5-[(4-piperidinosulfonylphenyl)thiocarbamoylamino]valeric acid 3-phenylpropyl ester Formula: C26H33N3O5S2 MolecularWeight: 531.68732

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Descriptors Computed from Structure

Canonical SMILES:

C1CCN(CC1)S(=O)(=O)C2=CC=C(C=C2)NC(=S)NC(=O)CCCC(=O)OCCCC3=CC=CC=C3

Isomeric SMILES

C1CCN(CC1)S(=O)(=O)C2=CC=C(C=C2)NC(=S)NC(=O)CCCC(=O)OCCCC3=CC=CC=C3

InChI

InChI=1S/C26H33N3O5S2/c30-24(12-7-13-25(31)34-20-8-11-21-9-3-1-4-10-21)28-26(35)27-22-14-16-23(17-15-22)36(32,33)29-18-5-2-6-19-29/h1,3-4,9-10,14-17H,2,5-8,11-13,18-20H2,(H2,27,28,30,35)