2-(3,4-dimethoxyphenyl)-1-[4-[4-(4-pyridin-3-ylphenyl)sulfanyloxyphenyl]piperazin-1-yl]ethanone;ethane

C33H37N3O4S — CID 145112937

About 2-(3,4-dimethoxyphenyl)-1-[4-[4-(4-pyridin-3-ylphenyl)sulfanyloxyphenyl]piperazin-1-yl]ethanone;ethane

2-(3,4-dimethoxyphenyl)-1-[4-[4-(4-pyridin-3-ylphenyl)sulfanyloxyphenyl]piperazin-1-yl]ethanone;ethane (PubChem CID 145112937) has the molecular formula C33H37N3O4S and a molecular weight of 571.74 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-1-[4-[4-(4-pyridin-3-ylphenyl)sulfanyloxyphenyl]piperazin-1-yl]ethanone;ethane.

Molecular Properties

• Compound Name: 2-(3,4-dimethoxyphenyl)-1-[4-[4-(4-pyridin-3-ylphenyl)sulfanyloxyphenyl]piperazin-1-yl]ethanone;ethane
• PubChem CID: 145112937
• Molecular Formula: C33H37N3O4S
• Molecular Weight: 571.74 g/mol
• Exact Mass: 571.25
• IUPAC Name: 2-(3,4-dimethoxyphenyl)-1-[4-[4-(4-pyridin-3-ylphenyl)sulfanyloxyphenyl]piperazin-1-yl]ethanone;ethane
• SMILES: CC.COc1ccc(CC(=O)N2CCN(c3ccc(OSc4ccc(-c5cccnc5)cc4)cc3)CC2)cc1OC
• InChI: InChI=1S/C31H31N3O4S.C2H6/c1-36-29-14-5-23(20-30(29)37-2)21-31(35)34-18-16-33(17-19-34)26-8-10-27(11-9-26)38-39-28-12-6-24(7-13-28)25-4-3-15-32-22-25;1-2/h3-15,20,22H,16-19,21H2,1-2H3;1-2H3
• InChIKey: YNFYYZSTTUCTON-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 64.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.74
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-1-[4-[4-(4-pyridin-3-ylphenyl)sulfanyloxyphenyl]piperazin-1-yl]ethanone;ethane?

The IUPAC name of 2-(3,4-dimethoxyphenyl)-1-[4-[4-(4-pyridin-3-ylphenyl)sulfanyloxyphenyl]piperazin-1-yl]ethanone;ethane (CID 145112937) is 2-(3,4-dimethoxyphenyl)-1-[4-[4-(4-pyridin-3-ylphenyl)sulfanyloxyphenyl]piperazin-1-yl]ethanone;ethane.

What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-1-[4-[4-(4-pyridin-3-ylphenyl)sulfanyloxyphenyl]piperazin-1-yl]ethanone;ethane?

The canonical SMILES for 2-(3,4-dimethoxyphenyl)-1-[4-[4-(4-pyridin-3-ylphenyl)sulfanyloxyphenyl]piperazin-1-yl]ethanone;ethane is CC.COc1ccc(CC(=O)N2CCN(c3ccc(OSc4ccc(-c5cccnc5)cc4)cc3)CC2)cc1OC.

What is the InChIKey of 2-(3,4-dimethoxyphenyl)-1-[4-[4-(4-pyridin-3-ylphenyl)sulfanyloxyphenyl]piperazin-1-yl]ethanone;ethane?

The InChIKey is YNFYYZSTTUCTON-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3O4S.C2H6/c1-36-29-14-5-23(20-30(29)37-2)21-31(35)34-18-16-33(17-19-34)26-8-10-27(11-9-26)38-39-28-12-6-24(7-13-28)25-4-3-15-32-22-25;1-2/h3-15,20,22H,16-19,21H2,1-2H3;1-2H3.

What are the key properties of 2-(3,4-dimethoxyphenyl)-1-[4-[4-(4-pyridin-3-ylphenyl)sulfanyloxyphenyl]piperazin-1-yl]ethanone;ethane?

2-(3,4-dimethoxyphenyl)-1-[4-[4-(4-pyridin-3-ylphenyl)sulfanyloxyphenyl]piperazin-1-yl]ethanone;ethane has a molecular weight of 571.74 g/mol, XLogP of 6.77, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-dimethoxyphenyl)-1-[4-[4-(4-pyridin-3-ylphenyl)sulfanyloxyphenyl]piperazin-1-yl]ethanone;ethane is sourced from PubChem (CID 145112937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).