1-(4-benzylpiperidin-1-yl)-2-[3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanylquinoxalin-2-yl]sulfanylethanone

C36H40N4O2S2 — CID 23965134

About 1-(4-benzylpiperidin-1-yl)-2-[3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanylquinoxalin-2-yl]sulfanylethanone

1-(4-benzylpiperidin-1-yl)-2-[3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanylquinoxalin-2-yl]sulfanylethanone (PubChem CID 23965134) has the molecular formula C36H40N4O2S2 and a molecular weight of 624.88 g/mol. Its IUPAC name is 1-(4-benzylpiperidin-1-yl)-2-[3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanylquinoxalin-2-yl]sulfanylethanone.

Molecular Properties

• Compound Name: 1-(4-benzylpiperidin-1-yl)-2-[3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanylquinoxalin-2-yl]sulfanylethanone
• PubChem CID: 23965134
• Molecular Formula: C36H40N4O2S2
• Molecular Weight: 624.88 g/mol
• Exact Mass: 624.26
• IUPAC Name: 1-(4-benzylpiperidin-1-yl)-2-[3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanylquinoxalin-2-yl]sulfanylethanone
• SMILES: O=C(CSc1nc2ccccc2nc1SCC(=O)N1CCC(Cc2ccccc2)CC1)N1CCC(Cc2ccccc2)CC1
• InChI: InChI=1S/C36H40N4O2S2/c41-33(39-19-15-29(16-20-39)23-27-9-3-1-4-10-27)25-43-35-36(38-32-14-8-7-13-31(32)37-35)44-26-34(42)40-21-17-30(18-22-40)24-28-11-5-2-6-12-28/h1-14,29-30H,15-26H2
• InChIKey: YVDIGRVQPCGUKM-UHFFFAOYSA-N
• XLogP: 6.78
• TPSA: 66.40 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.88
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperidin-1-yl)-2-[3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanylquinoxalin-2-yl]sulfanylethanone?

The IUPAC name of 1-(4-benzylpiperidin-1-yl)-2-[3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanylquinoxalin-2-yl]sulfanylethanone (CID 23965134) is 1-(4-benzylpiperidin-1-yl)-2-[3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanylquinoxalin-2-yl]sulfanylethanone.

What is the SMILES notation for 1-(4-benzylpiperidin-1-yl)-2-[3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanylquinoxalin-2-yl]sulfanylethanone?

The canonical SMILES for 1-(4-benzylpiperidin-1-yl)-2-[3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanylquinoxalin-2-yl]sulfanylethanone is O=C(CSc1nc2ccccc2nc1SCC(=O)N1CCC(Cc2ccccc2)CC1)N1CCC(Cc2ccccc2)CC1.

What is the InChIKey of 1-(4-benzylpiperidin-1-yl)-2-[3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanylquinoxalin-2-yl]sulfanylethanone?

The InChIKey is YVDIGRVQPCGUKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40N4O2S2/c41-33(39-19-15-29(16-20-39)23-27-9-3-1-4-10-27)25-43-35-36(38-32-14-8-7-13-31(32)37-35)44-26-34(42)40-21-17-30(18-22-40)24-28-11-5-2-6-12-28/h1-14,29-30H,15-26H2.

What are the key properties of 1-(4-benzylpiperidin-1-yl)-2-[3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanylquinoxalin-2-yl]sulfanylethanone?

1-(4-benzylpiperidin-1-yl)-2-[3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanylquinoxalin-2-yl]sulfanylethanone has a molecular weight of 624.88 g/mol, XLogP of 6.78, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-benzylpiperidin-1-yl)-2-[3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanylquinoxalin-2-yl]sulfanylethanone is sourced from PubChem (CID 23965134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).