2-[4-[3-[[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperidin-1-yl]acetamide

C26H28N6O3S — CID 59612432

IUPAC2-[4-[3-[[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperidin-1-yl]acetamide
SMILESCS(=O)(=O)c1ccc(-c2cccn3nc(Nc4cccc(C5CCN(CC(N)=O)CC5)c4)nc23)cc1
InChIInChI=1S/C26H28N6O3S/c1-36(34,35)22-9-7-19(8-10-22)23-6-3-13-32-25(23)29-26(30-32)28-21-5-2-4-20(16-21)18-11-14-31(15-12-18)17-24(27)33/h2-10,13,16,18H,11-12,14-15,17H2,1H3,(H2,27,33)(H,28,30)
InChIKeyAIJVXAYSTVLGQZ-UHFFFAOYSA-N
MW504.62 g/mol
LogP3.21
Rot. Bonds7

About 2-[4-[3-[[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperidin-1-yl]acetamide

2-[4-[3-[[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperidin-1-yl]acetamide (PubChem CID 59612432) has the molecular formula C26H28N6O3S and a molecular weight of 504.62 g/mol. Its IUPAC name is 2-[4-[3-[[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperidin-1-yl]acetamide.

Molecular Properties

Compound Name2-[4-[3-[[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperidin-1-yl]acetamide
PubChem CID59612432
Molecular FormulaC26H28N6O3S
Molecular Weight504.62 g/mol
Exact Mass504.19
IUPAC Name2-[4-[3-[[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperidin-1-yl]acetamide
SMILESCS(=O)(=O)c1ccc(-c2cccn3nc(Nc4cccc(C5CCN(CC(N)=O)CC5)c4)nc23)cc1
InChIInChI=1S/C26H28N6O3S/c1-36(34,35)22-9-7-19(8-10-22)23-6-3-13-32-25(23)29-26(30-32)28-21-5-2-4-20(16-21)18-11-14-31(15-12-18)17-24(27)33/h2-10,13,16,18H,11-12,14-15,17H2,1H3,(H2,27,33)(H,28,30)
InChIKeyAIJVXAYSTVLGQZ-UHFFFAOYSA-N
XLogP3.21
TPSA122.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.62
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

Cep-33779
CID 57336812
8-(4-Methylsulfonylphenyl)-N-(4-Morpholin-4-Ylphenyl)-[1,2,4]triazolo[1,5-A]pyridin-2-Amine
CID 49838138
N-[6-(5-Methylsulfonylpyridin-3-Yl)-[1,2,4]triazolo[1,5-A]pyridin-2-Yl]ethanamide
CID 25128663
N-{3-[(1,1-dioxidothiomorpholin-4-yl)methyl]phenyl}-8-[4-(methylsulfonyl)phenyl][1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 49838516
2-[4-[4-[[7-(4-Methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide
CID 57394382
2-[4-[4-[[7-(3-Methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide
CID 57394383
2-[4-[4-[[7-[3-(Methanesulfonamido)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide
CID 57396146
2-[4-[4-[[7-[3-[Methyl(methylsulfonyl)amino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide
CID 57399606
2-(4-{4-[7-(3-tert-Butylsulfamoyl-phenyl)-pyrrolo[2,1-f][1,2,4]triazin-2-ylamino]-phenyl}-piperidin-1-yl)-acetamide
CID 57401363
[8-(4-Methanesulfonyl-phenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-(3-morpholin-4-yl-phenyl)-amine
CID 57502382
[8-(4-Methanesulfonyl-phenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-[3-(1-methyl-piperidin-4-yl)-phenyl]-amine
CID 57502388
[5-(4-Methanesulfonyl-phenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-[4-(4-methyl-piperazin-1-yl)-phenyl]-amine
CID 59186489

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperidin-1-yl]acetamide?
The IUPAC name of 2-[4-[3-[[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperidin-1-yl]acetamide (CID 59612432) is 2-[4-[3-[[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperidin-1-yl]acetamide.
What is the SMILES notation for 2-[4-[3-[[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperidin-1-yl]acetamide?
The canonical SMILES for 2-[4-[3-[[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperidin-1-yl]acetamide is CS(=O)(=O)c1ccc(-c2cccn3nc(Nc4cccc(C5CCN(CC(N)=O)CC5)c4)nc23)cc1.
What is the InChIKey of 2-[4-[3-[[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperidin-1-yl]acetamide?
The InChIKey is AIJVXAYSTVLGQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O3S/c1-36(34,35)22-9-7-19(8-10-22)23-6-3-13-32-25(23)29-26(30-32)28-21-5-2-4-20(16-21)18-11-14-31(15-12-18)17-24(27)33/h2-10,13,16,18H,11-12,14-15,17H2,1H3,(H2,27,33)(H,28,30).
What are the key properties of 2-[4-[3-[[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperidin-1-yl]acetamide?
2-[4-[3-[[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperidin-1-yl]acetamide has a molecular weight of 504.62 g/mol, XLogP of 3.21, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperidin-1-yl]acetamide is sourced from PubChem (CID 59612432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).