1-[[4-[[4-(2-phenoxyphenyl)piperazin-1-yl]methyl]-2-sulfanylidene-1H-pyrimidin-6-yl]methyl]azepan-2-one

Systemtic Name: 1-[[4-[[4-(2-phenoxyphenyl)piperazin-1-yl]methyl]-2-sulfanylidene-1H-pyrimidin-6-yl]methyl]azepan-2-one Openeye Name: 1-[[4-[[4-(2-phenoxyphenyl)piperazin-1-yl]methyl]-2-thioxo-1H-pyrimidin-6-yl]methyl]azepan-2-one CAS Name: 1-[[4-[[4-(2-phenoxyphenyl)-1-piperazinyl]methyl]-2-sulfanylidene-1H-pyrimidin-6-yl]methyl]-2-azepanone IUPAC Name: 1-[[4-[[4-(2-phenoxyphenyl)piperazin-1-yl]methyl]-2-sulfanylidene-1H-pyrimidin-6-yl]methyl]azepan-2-one Traditional Name: 1-[[4-[[4-(2-phenoxyphenyl)piperazino]methyl]-2-thioxo-1H-pyrimidin-6-yl]methyl]azepan-2-one Formula: C28H33N5O2S MolecularWeight: 503.65892

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC(=O)N(CC1)CC2=CC(=NC(=S)N2)CN3CCN(CC3)C4=CC=CC=C4OC5=CC=CC=C5

Isomeric SMILES

C1CCC(=O)N(CC1)CC2=CC(=NC(=S)N2)CN3CCN(CC3)C4=CC=CC=C4OC5=CC=CC=C5

InChI

InChI=1S/C28H33N5O2S/c34-27-13-5-2-8-14-33(27)21-23-19-22(29-28(36)30-23)20-31-15-17-32(18-16-31)25-11-6-7-12-26(25)35-24-9-3-1-4-10-24/h1,3-4,6-7,9-12,19H,2,5,8,13-18,20-21H2,(H,29,30,36)