2-(1-acetylpiperidin-4-yl)-1-[4-[1-(4-chlorophenyl)-2-(2-methylphenyl)sulfanylprop-2-enyl]-2-propan-2-ylpiperazin-1-yl]ethanone

C32H42ClN3O2S — CID 142219775

About 2-(1-acetylpiperidin-4-yl)-1-[4-[1-(4-chlorophenyl)-2-(2-methylphenyl)sulfanylprop-2-enyl]-2-propan-2-ylpiperazin-1-yl]ethanone

2-(1-acetylpiperidin-4-yl)-1-[4-[1-(4-chlorophenyl)-2-(2-methylphenyl)sulfanylprop-2-enyl]-2-propan-2-ylpiperazin-1-yl]ethanone (PubChem CID 142219775) has the molecular formula C32H42ClN3O2S and a molecular weight of 568.23 g/mol. Its IUPAC name is 2-(1-acetylpiperidin-4-yl)-1-[4-[1-(4-chlorophenyl)-2-(2-methylphenyl)sulfanylprop-2-enyl]-2-propan-2-ylpiperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-(1-acetylpiperidin-4-yl)-1-[4-[1-(4-chlorophenyl)-2-(2-methylphenyl)sulfanylprop-2-enyl]-2-propan-2-ylpiperazin-1-yl]ethanone
• PubChem CID: 142219775
• Molecular Formula: C32H42ClN3O2S
• Molecular Weight: 568.23 g/mol
• Exact Mass: 567.27
• IUPAC Name: 2-(1-acetylpiperidin-4-yl)-1-[4-[1-(4-chlorophenyl)-2-(2-methylphenyl)sulfanylprop-2-enyl]-2-propan-2-ylpiperazin-1-yl]ethanone
• SMILES: C=C(Sc1ccccc1C)C(c1ccc(Cl)cc1)N1CCN(C(=O)CC2CCN(C(C)=O)CC2)C(C(C)C)C1
• InChI: InChI=1S/C32H42ClN3O2S/c1-22(2)29-21-35(18-19-36(29)31(38)20-26-14-16-34(17-15-26)25(5)37)32(27-10-12-28(33)13-11-27)24(4)39-30-9-7-6-8-23(30)3/h6-13,22,26,29,32H,4,14-21H2,1-3,5H3
• InChIKey: WEZXGNYMUJCMRH-UHFFFAOYSA-N
• XLogP: 6.81
• TPSA: 43.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.23
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-(1-acetylpiperidin-4-yl)-1-[4-[1-(4-chlorophenyl)-2-(2-methylphenyl)sulfanylprop-2-enyl]-2-propan-2-ylpiperazin-1-yl]ethanone?

The IUPAC name of 2-(1-acetylpiperidin-4-yl)-1-[4-[1-(4-chlorophenyl)-2-(2-methylphenyl)sulfanylprop-2-enyl]-2-propan-2-ylpiperazin-1-yl]ethanone (CID 142219775) is 2-(1-acetylpiperidin-4-yl)-1-[4-[1-(4-chlorophenyl)-2-(2-methylphenyl)sulfanylprop-2-enyl]-2-propan-2-ylpiperazin-1-yl]ethanone.

What is the SMILES notation for 2-(1-acetylpiperidin-4-yl)-1-[4-[1-(4-chlorophenyl)-2-(2-methylphenyl)sulfanylprop-2-enyl]-2-propan-2-ylpiperazin-1-yl]ethanone?

The canonical SMILES for 2-(1-acetylpiperidin-4-yl)-1-[4-[1-(4-chlorophenyl)-2-(2-methylphenyl)sulfanylprop-2-enyl]-2-propan-2-ylpiperazin-1-yl]ethanone is C=C(Sc1ccccc1C)C(c1ccc(Cl)cc1)N1CCN(C(=O)CC2CCN(C(C)=O)CC2)C(C(C)C)C1.

What is the InChIKey of 2-(1-acetylpiperidin-4-yl)-1-[4-[1-(4-chlorophenyl)-2-(2-methylphenyl)sulfanylprop-2-enyl]-2-propan-2-ylpiperazin-1-yl]ethanone?

The InChIKey is WEZXGNYMUJCMRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42ClN3O2S/c1-22(2)29-21-35(18-19-36(29)31(38)20-26-14-16-34(17-15-26)25(5)37)32(27-10-12-28(33)13-11-27)24(4)39-30-9-7-6-8-23(30)3/h6-13,22,26,29,32H,4,14-21H2,1-3,5H3.

What are the key properties of 2-(1-acetylpiperidin-4-yl)-1-[4-[1-(4-chlorophenyl)-2-(2-methylphenyl)sulfanylprop-2-enyl]-2-propan-2-ylpiperazin-1-yl]ethanone?

2-(1-acetylpiperidin-4-yl)-1-[4-[1-(4-chlorophenyl)-2-(2-methylphenyl)sulfanylprop-2-enyl]-2-propan-2-ylpiperazin-1-yl]ethanone has a molecular weight of 568.23 g/mol, XLogP of 6.81, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-acetylpiperidin-4-yl)-1-[4-[1-(4-chlorophenyl)-2-(2-methylphenyl)sulfanylprop-2-enyl]-2-propan-2-ylpiperazin-1-yl]ethanone is sourced from PubChem (CID 142219775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).