2-[2-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one

C20H25N5O5S — CID 43061554

IUPAC2-[2-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESCOc1ccc(OC)c(S(=O)(=O)N2CCN(CCn3nc4ccccn4c3=O)CC2)c1
InChIInChI=1S/C20H25N5O5S/c1-29-16-6-7-17(30-2)18(15-16)31(27,28)23-12-9-22(10-13-23)11-14-25-20(26)24-8-4-3-5-19(24)21-25/h3-8,15H,9-14H2,1-2H3
InChIKeyQVEGVVQKYDBPEY-UHFFFAOYSA-N
MW447.52 g/mol
LogP0.52
Rot. Bonds7

About 2-[2-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one

2-[2-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one (PubChem CID 43061554) has the molecular formula C20H25N5O5S and a molecular weight of 447.52 g/mol. Its IUPAC name is 2-[2-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one.

Molecular Properties

Compound Name2-[2-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
PubChem CID43061554
Molecular FormulaC20H25N5O5S
Molecular Weight447.52 g/mol
Exact Mass447.16
IUPAC Name2-[2-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESCOc1ccc(OC)c(S(=O)(=O)N2CCN(CCn3nc4ccccn4c3=O)CC2)c1
InChIInChI=1S/C20H25N5O5S/c1-29-16-6-7-17(30-2)18(15-16)31(27,28)23-12-9-22(10-13-23)11-14-25-20(26)24-8-4-3-5-19(24)21-25/h3-8,15H,9-14H2,1-2H3
InChIKeyQVEGVVQKYDBPEY-UHFFFAOYSA-N
XLogP0.52
TPSA98.38 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.52
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

2-[2-[4-(4-methoxybenzoyl)piperazin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 86927912
1-(2,5-dimethoxyphenyl)sulfonyl-4-[2-(2-methylimidazol-1-yl)ethyl]piperazine
CID 90534054
2-[2-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 42954924
1-(2,5-dimethoxyphenyl)sulfonyl-4-[2-(4-methylphenoxy)ethyl]piperazine
CID 8804090
1-(2,5-dimethoxyphenyl)sulfonyl-4-(2-thiophen-2-ylethyl)piperazine
CID 3836701
1-(2,5-dimethoxyphenyl)sulfonyl-4-(pyridin-3-ylmethyl)piperazine
CID 51307414
3-[[4-(5-fluoro-2-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]imidazo[1,2-a]pyridine
CID 90571996
4-[2-[4-(2,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]ethyl]morpholine
CID 113073742
1-(2,5-dimethoxyphenyl)sulfonyl-4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazine
CID 19684874
1-(2,5-dimethoxyphenyl)sulfonyl-4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine
CID 35881835
1-(2,5-dimethoxyphenyl)sulfonyl-4-(3-methoxyphenyl)piperazine
CID 3853607
[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-pyrazolo[1,5-a]pyridin-3-ylmethanone
CID 71797913

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The IUPAC name of 2-[2-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one (CID 43061554) is 2-[2-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one.
What is the SMILES notation for 2-[2-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The canonical SMILES for 2-[2-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one is COc1ccc(OC)c(S(=O)(=O)N2CCN(CCn3nc4ccccn4c3=O)CC2)c1.
What is the InChIKey of 2-[2-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The InChIKey is QVEGVVQKYDBPEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O5S/c1-29-16-6-7-17(30-2)18(15-16)31(27,28)23-12-9-22(10-13-23)11-14-25-20(26)24-8-4-3-5-19(24)21-25/h3-8,15H,9-14H2,1-2H3.
What are the key properties of 2-[2-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
2-[2-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one has a molecular weight of 447.52 g/mol, XLogP of 0.52, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one is sourced from PubChem (CID 43061554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).