9-[3-butyl-2-(oxan-2-ylmethyl)-1-oxidanylidene-3-piperazin-1-yl-isoindol-4-yl]-N-ethyl-thioxanthene-9-carboxamide

Systemtic Name: 9-[3-butyl-2-(oxan-2-ylmethyl)-1-oxidanylidene-3-piperazin-1-yl-isoindol-4-yl]-N-ethyl-thioxanthene-9-carboxamide Openeye Name: 9-[3-butyl-1-oxo-3-piperazin-1-yl-2-(tetrahydropyran-2-ylmethyl)isoindolin-4-yl]-N-ethyl-thioxanthene-9-carboxamide CAS Name: 9-[3-butyl-2-(2-oxanylmethyl)-1-oxo-3-(1-piperazinyl)-4-isoindolyl]-N-ethyl-9-thioxanthenecarboxamide IUPAC Name: 9-[3-butyl-2-(oxan-2-ylmethyl)-1-oxo-3-piperazin-1-ylisoindol-4-yl]-N-ethylthioxanthene-9-carboxamide Traditional Name: 9-[3-butyl-1-keto-3-piperazino-2-(tetrahydropyran-2-ylmethyl)isoindolin-4-yl]-N-ethyl-thioxanthene-9-carboxamide Formula: C38H46N4O3S MolecularWeight: 638.86184

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1(C2=C(C=CC=C2C3(C4=CC=CC=C4SC5=CC=CC=C53)C(=O)NCC)C(=O)N1CC6CCCCO6)N7CCNCC7

Isomeric SMILES

CCCCC1(C2=C(C=CC=C2C3(C4=CC=CC=C4SC5=CC=CC=C53)C(=O)NCC)C(=O)N1CC6CCCCO6)N7CCNCC7

InChI

InChI=1S/C38H46N4O3S/c1-3-5-20-37(41-23-21-39-22-24-41)34-28(35(43)42(37)26-27-13-10-11-25-45-27)14-12-17-31(34)38(36(44)40-4-2)29-15-6-8-18-32(29)46-33-19-9-7-16-30(33)38/h6-9,12,14-19,27,39H,3-5,10-11,13,20-26H2,1-2H3,(H,40,44)