N-[2-[(2S)-2-butyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-4-yl]ethyl]-2-pyridin-4-ylsulfanyl-ethanamide

Systemtic Name: N-[2-[(2S)-2-butyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-4-yl]ethyl]-2-pyridin-4-ylsulfanyl-ethanamide Openeye Name: N-[2-[(2S)-2-butyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-4-yl]ethyl]-2-(4-pyridylsulfanyl)acetamide CAS Name: N-[2-[(2S)-2-butyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-4-yl]ethyl]-2-(pyridin-4-ylthio)acetamide IUPAC Name: N-[2-[(2S)-2-butyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-4-yl]ethyl]-2-pyridin-4-ylsulfanylacetamide Traditional Name: N-[2-[(2S)-2-butyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-4-yl]ethyl]-2-(4-pyridylthio)acetamide Formula: C22H30N3O2S+ MolecularWeight: 400.5575

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1C[NH+](CC2=CC=CC=C2O1)CCNC(=O)CSC3=CC=NC=C3

Isomeric SMILES

CCCC[C@H]1C[NH+](CC2=CC=CC=C2O1)CCNC(=O)CSC3=CC=NC=C3

InChI

InChI=1S/C22H29N3O2S/c1-2-3-7-19-16-25(15-18-6-4-5-8-21(18)27-19)14-13-24-22(26)17-28-20-9-11-23-12-10-20/h4-6,8-12,19H,2-3,7,13-17H2,1H3,(H,24,26)/p+1/t19-/m0/s1