4-[[4-[2-(4-methylsulfonylanilino)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]methyl]piperazin-2-one

C24H24N6O3S — CID 70929476

IUPAC4-[[4-[2-(4-methylsulfonylanilino)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]methyl]piperazin-2-one
SMILESCS(=O)(=O)c1ccc(Nc2nc3c(-c4ccc(CN5CCNC(=O)C5)cc4)cccn3n2)cc1
InChIInChI=1S/C24H24N6O3S/c1-34(32,33)20-10-8-19(9-11-20)26-24-27-23-21(3-2-13-30(23)28-24)18-6-4-17(5-7-18)15-29-14-12-25-22(31)16-29/h2-11,13H,12,14-16H2,1H3,(H,25,31)(H,26,28)
InChIKeyIUIQENKGUSMNMZ-UHFFFAOYSA-N
MW476.56 g/mol
LogP2.48
Rot. Bonds6

About 4-[[4-[2-(4-methylsulfonylanilino)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]methyl]piperazin-2-one

4-[[4-[2-(4-methylsulfonylanilino)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]methyl]piperazin-2-one (PubChem CID 70929476) has the molecular formula C24H24N6O3S and a molecular weight of 476.56 g/mol. Its IUPAC name is 4-[[4-[2-(4-methylsulfonylanilino)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]methyl]piperazin-2-one.

Molecular Properties

Compound Name4-[[4-[2-(4-methylsulfonylanilino)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]methyl]piperazin-2-one
PubChem CID70929476
Molecular FormulaC24H24N6O3S
Molecular Weight476.56 g/mol
Exact Mass476.16
IUPAC Name4-[[4-[2-(4-methylsulfonylanilino)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]methyl]piperazin-2-one
SMILESCS(=O)(=O)c1ccc(Nc2nc3c(-c4ccc(CN5CCNC(=O)C5)cc4)cccn3n2)cc1
InChIInChI=1S/C24H24N6O3S/c1-34(32,33)20-10-8-19(9-11-20)26-24-27-23-21(3-2-13-30(23)28-24)18-6-4-17(5-7-18)15-29-14-12-25-22(31)16-29/h2-11,13H,12,14-16H2,1H3,(H,25,31)(H,26,28)
InChIKeyIUIQENKGUSMNMZ-UHFFFAOYSA-N
XLogP2.48
TPSA108.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.56
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-(4-methylsulfonylanilino)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]methyl]piperazin-2-one?
The IUPAC name of 4-[[4-[2-(4-methylsulfonylanilino)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]methyl]piperazin-2-one (CID 70929476) is 4-[[4-[2-(4-methylsulfonylanilino)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]methyl]piperazin-2-one.
What is the SMILES notation for 4-[[4-[2-(4-methylsulfonylanilino)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]methyl]piperazin-2-one?
The canonical SMILES for 4-[[4-[2-(4-methylsulfonylanilino)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]methyl]piperazin-2-one is CS(=O)(=O)c1ccc(Nc2nc3c(-c4ccc(CN5CCNC(=O)C5)cc4)cccn3n2)cc1.
What is the InChIKey of 4-[[4-[2-(4-methylsulfonylanilino)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]methyl]piperazin-2-one?
The InChIKey is IUIQENKGUSMNMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O3S/c1-34(32,33)20-10-8-19(9-11-20)26-24-27-23-21(3-2-13-30(23)28-24)18-6-4-17(5-7-18)15-29-14-12-25-22(31)16-29/h2-11,13H,12,14-16H2,1H3,(H,25,31)(H,26,28).
What are the key properties of 4-[[4-[2-(4-methylsulfonylanilino)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]methyl]piperazin-2-one?
4-[[4-[2-(4-methylsulfonylanilino)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]methyl]piperazin-2-one has a molecular weight of 476.56 g/mol, XLogP of 2.48, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-(4-methylsulfonylanilino)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]methyl]piperazin-2-one is sourced from PubChem (CID 70929476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).