S-[2-[3-(phenethylcarbamoylamino)-1-(3-phenylpropanoyl)piperazin-2-yl]ethyl] pyridine-3-carbothioate

Systemtic Name: S-[2-[3-(phenethylcarbamoylamino)-1-(3-phenylpropanoyl)piperazin-2-yl]ethyl] pyridine-3-carbothioate Openeye Name: S-[2-[3-(phenethylcarbamoylamino)-1-(3-phenylpropanoyl)piperazin-2-yl]ethyl] pyridine-3-carbothioate CAS Name: 3-pyridinecarbothioic acid S-[2-[3-[[oxo-(phenethylamino)methyl]amino]-1-(1-oxo-3-phenylpropyl)-2-piperazinyl]ethyl] ester IUPAC Name: S-[2-[3-(phenethylcarbamoylamino)-1-(3-phenylpropanoyl)piperazin-2-yl]ethyl] pyridine-3-carbothioate Traditional Name: pyridine-3-carbothioic acid S-[2-[1-hydrocinnamoyl-3-(phenethylcarbamoylamino)piperazin-2-yl]ethyl] ester Formula: C30H35N5O3S MolecularWeight: 545.6956

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(C(C(N1)NC(=O)NCCC2=CC=CC=C2)CCSC(=O)C3=CN=CC=C3)C(=O)CCC4=CC=CC=C4

Isomeric SMILES

C1CN(C(C(N1)NC(=O)NCCC2=CC=CC=C2)CCSC(=O)C3=CN=CC=C3)C(=O)CCC4=CC=CC=C4

InChI

InChI=1S/C30H35N5O3S/c36-27(14-13-23-8-3-1-4-9-23)35-20-19-32-28(34-30(38)33-18-15-24-10-5-2-6-11-24)26(35)16-21-39-29(37)25-12-7-17-31-22-25/h1-12,17,22,26,28,32H,13-16,18-21H2,(H2,33,34,38)