2-[1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)acetyl]piperidin-4-yl]-N-[2-(furan-2-ylmethylsulfanyl)ethyl]-6-methylpyridine-3-carboxamide

C25H34N4O5S2 — CID 3741217

About 2-[1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)acetyl]piperidin-4-yl]-N-[2-(furan-2-ylmethylsulfanyl)ethyl]-6-methylpyridine-3-carboxamide

2-[1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)acetyl]piperidin-4-yl]-N-[2-(furan-2-ylmethylsulfanyl)ethyl]-6-methylpyridine-3-carboxamide (PubChem CID 3741217) has the molecular formula C25H34N4O5S2 and a molecular weight of 534.70 g/mol. Its IUPAC name is 2-[1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)acetyl]piperidin-4-yl]-N-[2-(furan-2-ylmethylsulfanyl)ethyl]-6-methylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-[1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)acetyl]piperidin-4-yl]-N-[2-(furan-2-ylmethylsulfanyl)ethyl]-6-methylpyridine-3-carboxamide
• PubChem CID: 3741217
• Molecular Formula: C25H34N4O5S2
• Molecular Weight: 534.70 g/mol
• Exact Mass: 534.20
• IUPAC Name: 2-[1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)acetyl]piperidin-4-yl]-N-[2-(furan-2-ylmethylsulfanyl)ethyl]-6-methylpyridine-3-carboxamide
• SMILES: Cc1ccc(C(=O)NCCSCc2ccco2)c(C2CCN(C(=O)CN3CCS(=O)(=O)CC3)CC2)n1
• InChI: InChI=1S/C25H34N4O5S2/c1-19-4-5-22(25(31)26-8-14-35-18-21-3-2-13-34-21)24(27-19)20-6-9-29(10-7-20)23(30)17-28-11-15-36(32,33)16-12-28/h2-5,13,20H,6-12,14-18H2,1H3,(H,26,31)
• InChIKey: WLJKJDWMUNPZLM-UHFFFAOYSA-N
• XLogP: 2.08
• TPSA: 112.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.70
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)acetyl]piperidin-4-yl]-N-[2-(furan-2-ylmethylsulfanyl)ethyl]-6-methylpyridine-3-carboxamide?

The IUPAC name of 2-[1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)acetyl]piperidin-4-yl]-N-[2-(furan-2-ylmethylsulfanyl)ethyl]-6-methylpyridine-3-carboxamide (CID 3741217) is 2-[1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)acetyl]piperidin-4-yl]-N-[2-(furan-2-ylmethylsulfanyl)ethyl]-6-methylpyridine-3-carboxamide.

What is the SMILES notation for 2-[1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)acetyl]piperidin-4-yl]-N-[2-(furan-2-ylmethylsulfanyl)ethyl]-6-methylpyridine-3-carboxamide?

The canonical SMILES for 2-[1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)acetyl]piperidin-4-yl]-N-[2-(furan-2-ylmethylsulfanyl)ethyl]-6-methylpyridine-3-carboxamide is Cc1ccc(C(=O)NCCSCc2ccco2)c(C2CCN(C(=O)CN3CCS(=O)(=O)CC3)CC2)n1.

What is the InChIKey of 2-[1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)acetyl]piperidin-4-yl]-N-[2-(furan-2-ylmethylsulfanyl)ethyl]-6-methylpyridine-3-carboxamide?

The InChIKey is WLJKJDWMUNPZLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O5S2/c1-19-4-5-22(25(31)26-8-14-35-18-21-3-2-13-34-21)24(27-19)20-6-9-29(10-7-20)23(30)17-28-11-15-36(32,33)16-12-28/h2-5,13,20H,6-12,14-18H2,1H3,(H,26,31).

What are the key properties of 2-[1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)acetyl]piperidin-4-yl]-N-[2-(furan-2-ylmethylsulfanyl)ethyl]-6-methylpyridine-3-carboxamide?

2-[1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)acetyl]piperidin-4-yl]-N-[2-(furan-2-ylmethylsulfanyl)ethyl]-6-methylpyridine-3-carboxamide has a molecular weight of 534.70 g/mol, XLogP of 2.08, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)acetyl]piperidin-4-yl]-N-[2-(furan-2-ylmethylsulfanyl)ethyl]-6-methylpyridine-3-carboxamide is sourced from PubChem (CID 3741217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).