5-[(4-tert-butylphenyl)methoxy]-2-[[4-(2-propylsulfanylpyridin-3-yl)carbonyl-1,4-diazepan-1-yl]methyl]pyran-4-one

Systemtic Name: 5-[(4-tert-butylphenyl)methoxy]-2-[[4-(2-propylsulfanylpyridin-3-yl)carbonyl-1,4-diazepan-1-yl]methyl]pyran-4-one Openeye Name: 5-[(4-tert-butylphenyl)methoxy]-2-[[4-(2-propylsulfanylpyridine-3-carbonyl)-1,4-diazepan-1-yl]methyl]pyran-4-one CAS Name: 5-[(4-tert-butylphenyl)methoxy]-2-[[4-[oxo-[2-(propylthio)-3-pyridinyl]methyl]-1,4-diazepan-1-yl]methyl]-4-pyranone IUPAC Name: 5-[(4-tert-butylphenyl)methoxy]-2-[[4-(2-propylsulfanylpyridine-3-carbonyl)-1,4-diazepan-1-yl]methyl]pyran-4-one Traditional Name: 5-(4-tert-butylbenzyl)oxy-2-[[4-[2-(propylthio)nicotinoyl]-1,4-diazepan-1-yl]methyl]pyran-4-one Formula: C31H39N3O4S MolecularWeight: 549.72406

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Descriptors Computed from Structure

Canonical SMILES:

CCCSC1=C(C=CC=N1)C(=O)N2CCCN(CC2)CC3=CC(=O)C(=CO3)OCC4=CC=C(C=C4)C(C)(C)C

Isomeric SMILES

CCCSC1=C(C=CC=N1)C(=O)N2CCCN(CC2)CC3=CC(=O)C(=CO3)OCC4=CC=C(C=C4)C(C)(C)C

InChI

InChI=1S/C31H39N3O4S/c1-5-18-39-29-26(8-6-13-32-29)30(36)34-15-7-14-33(16-17-34)20-25-19-27(35)28(22-37-25)38-21-23-9-11-24(12-10-23)31(2,3)4/h6,8-13,19,22H,5,7,14-18,20-21H2,1-4H3