1-(azepan-1-yl)-2-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]sulfanyl-ethanone

Systemtic Name: 1-(azepan-1-yl)-2-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]sulfanyl-ethanone Openeye Name: 1-(azepan-1-yl)-2-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]sulfanyl-ethanone CAS Name: 1-(1-azepanyl)-2-[[6-(4-phenyl-1-piperazinyl)-4-pyrimidinyl]thio]ethanone IUPAC Name: 1-(azepan-1-yl)-2-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]sulfanylethanone Traditional Name: 1-(azepan-1-yl)-2-[[6-(4-phenylpiperazino)pyrimidin-4-yl]thio]ethanone Formula: C22H29N5OS MolecularWeight: 411.56356

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)C(=O)CSC2=NC=NC(=C2)N3CCN(CC3)C4=CC=CC=C4

Isomeric SMILES

C1CCCN(CC1)C(=O)CSC2=NC=NC(=C2)N3CCN(CC3)C4=CC=CC=C4

InChI

InChI=1S/C22H29N5OS/c28-22(27-10-6-1-2-7-11-27)17-29-21-16-20(23-18-24-21)26-14-12-25(13-15-26)19-8-4-3-5-9-19/h3-5,8-9,16,18H,1-2,6-7,10-15,17H2