N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide

Systemtic Name: N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide Openeye Name: N-[4-(3-pyridylmethylsulfanyl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide CAS Name: N-[4-(3-pyridinylmethylthio)phenyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-carboxamide IUPAC Name: N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide Traditional Name: N-[4-(3-pyridylmethylthio)phenyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-carboxamide Formula: C22H20N2O3S MolecularWeight: 392.4708

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Descriptors Computed from Structure

Canonical SMILES:

C1COC2=C(C=C(C=C2)C(=O)NC3=CC=C(C=C3)SCC4=CN=CC=C4)OC1

Isomeric SMILES

C1COC2=C(C=C(C=C2)C(=O)NC3=CC=C(C=C3)SCC4=CN=CC=C4)OC1

InChI

InChI=1S/C22H20N2O3S/c25-22(17-4-9-20-21(13-17)27-12-2-11-26-20)24-18-5-7-19(8-6-18)28-15-16-3-1-10-23-14-16/h1,3-10,13-14H,2,11-12,15H2,(H,24,25)