N-ethyl-9-[2-(oxan-2-ylmethyl)-3-oxidanylidene-1-piperazin-1-yl-7-propyl-isoindol-1-yl]thioxanthene-9-carboxamide

Systemtic Name: N-ethyl-9-[2-(oxan-2-ylmethyl)-3-oxidanylidene-1-piperazin-1-yl-7-propyl-isoindol-1-yl]thioxanthene-9-carboxamide Openeye Name: N-ethyl-9-[3-oxo-1-piperazin-1-yl-7-propyl-2-(tetrahydropyran-2-ylmethyl)isoindolin-1-yl]thioxanthene-9-carboxamide CAS Name: N-ethyl-9-[2-(2-oxanylmethyl)-3-oxo-1-(1-piperazinyl)-7-propyl-1-isoindolyl]-9-thioxanthenecarboxamide IUPAC Name: N-ethyl-9-[2-(oxan-2-ylmethyl)-3-oxo-1-piperazin-1-yl-7-propylisoindol-1-yl]thioxanthene-9-carboxamide Traditional Name: N-ethyl-9-[3-keto-1-piperazino-7-propyl-2-(tetrahydropyran-2-ylmethyl)isoindolin-1-yl]thioxanthene-9-carboxamide Formula: C37H44N4O3S MolecularWeight: 624.83526

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Descriptors Computed from Structure

Canonical SMILES:

CCCC1=CC=CC2=C1C(N(C2=O)CC3CCCCO3)(C4(C5=CC=CC=C5SC6=CC=CC=C64)C(=O)NCC)N7CCNCC7

Isomeric SMILES

CCCC1=CC=CC2=C1C(N(C2=O)CC3CCCCO3)(C4(C5=CC=CC=C5SC6=CC=CC=C64)C(=O)NCC)N7CCNCC7

InChI

InChI=1S/C37H44N4O3S/c1-3-12-26-13-11-15-28-33(26)37(40-22-20-38-21-23-40,41(34(28)42)25-27-14-9-10-24-44-27)36(35(43)39-4-2)29-16-5-7-18-31(29)45-32-19-8-6-17-30(32)36/h5-8,11,13,15-19,27,38H,3-4,9-10,12,14,20-25H2,1-2H3,(H,39,43)