N,N-diethyl-3-[2-oxo-2-(4-pyrazin-2-ylpiperazin-1-yl)ethyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide

C20H26N8O3S2 — CID 55541693

About N,N-diethyl-3-[2-oxo-2-(4-pyrazin-2-ylpiperazin-1-yl)ethyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide

N,N-diethyl-3-[2-oxo-2-(4-pyrazin-2-ylpiperazin-1-yl)ethyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide (PubChem CID 55541693) has the molecular formula C20H26N8O3S2 and a molecular weight of 490.62 g/mol. Its IUPAC name is N,N-diethyl-3-[2-oxo-2-(4-pyrazin-2-ylpiperazin-1-yl)ethyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide.

Molecular Properties

• Compound Name: N,N-diethyl-3-[2-oxo-2-(4-pyrazin-2-ylpiperazin-1-yl)ethyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide
• PubChem CID: 55541693
• Molecular Formula: C20H26N8O3S2
• Molecular Weight: 490.62 g/mol
• Exact Mass: 490.16
• IUPAC Name: N,N-diethyl-3-[2-oxo-2-(4-pyrazin-2-ylpiperazin-1-yl)ethyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide
• SMILES: CCN(CC)S(=O)(=O)c1ccc2nnc(SCC(=O)N3CCN(c4cnccn4)CC3)n2c1
• InChI: InChI=1S/C20H26N8O3S2/c1-3-27(4-2)33(30,31)16-5-6-17-23-24-20(28(17)14-16)32-15-19(29)26-11-9-25(10-12-26)18-13-21-7-8-22-18/h5-8,13-14H,3-4,9-12,15H2,1-2H3
• InChIKey: YYJGHPSTUNOMHQ-UHFFFAOYSA-N
• XLogP: 0.99
• TPSA: 116.90 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.62
LogP ≤ 5	0.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3-[2-oxo-2-(4-pyrazin-2-ylpiperazin-1-yl)ethyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide?

The IUPAC name of N,N-diethyl-3-[2-oxo-2-(4-pyrazin-2-ylpiperazin-1-yl)ethyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide (CID 55541693) is N,N-diethyl-3-[2-oxo-2-(4-pyrazin-2-ylpiperazin-1-yl)ethyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide.

What is the SMILES notation for N,N-diethyl-3-[2-oxo-2-(4-pyrazin-2-ylpiperazin-1-yl)ethyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide?

The canonical SMILES for N,N-diethyl-3-[2-oxo-2-(4-pyrazin-2-ylpiperazin-1-yl)ethyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide is CCN(CC)S(=O)(=O)c1ccc2nnc(SCC(=O)N3CCN(c4cnccn4)CC3)n2c1.

What is the InChIKey of N,N-diethyl-3-[2-oxo-2-(4-pyrazin-2-ylpiperazin-1-yl)ethyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide?

The InChIKey is YYJGHPSTUNOMHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N8O3S2/c1-3-27(4-2)33(30,31)16-5-6-17-23-24-20(28(17)14-16)32-15-19(29)26-11-9-25(10-12-26)18-13-21-7-8-22-18/h5-8,13-14H,3-4,9-12,15H2,1-2H3.

What are the key properties of N,N-diethyl-3-[2-oxo-2-(4-pyrazin-2-ylpiperazin-1-yl)ethyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide?

N,N-diethyl-3-[2-oxo-2-(4-pyrazin-2-ylpiperazin-1-yl)ethyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide has a molecular weight of 490.62 g/mol, XLogP of 0.99, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-diethyl-3-[2-oxo-2-(4-pyrazin-2-ylpiperazin-1-yl)ethyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide is sourced from PubChem (CID 55541693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).