N-benzyl-2-[2-(4-methylsulfonylanilino)-2-oxoethyl]-3-oxo-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide

C23H21N5O5S — CID 53128452

IUPACN-benzyl-2-[2-(4-methylsulfonylanilino)-2-oxoethyl]-3-oxo-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
SMILESCS(=O)(=O)c1ccc(NC(=O)Cn2nc3ccc(C(=O)NCc4ccccc4)cn3c2=O)cc1
InChIInChI=1S/C23H21N5O5S/c1-34(32,33)19-10-8-18(9-11-19)25-21(29)15-28-23(31)27-14-17(7-12-20(27)26-28)22(30)24-13-16-5-3-2-4-6-16/h2-12,14H,13,15H2,1H3,(H,24,30)(H,25,29)
InChIKeyTZDBILZDZSOMPE-UHFFFAOYSA-N
MW479.52 g/mol
LogP1.47
Rot. Bonds7

About N-benzyl-2-[2-(4-methylsulfonylanilino)-2-oxoethyl]-3-oxo-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide

N-benzyl-2-[2-(4-methylsulfonylanilino)-2-oxoethyl]-3-oxo-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide (PubChem CID 53128452) has the molecular formula C23H21N5O5S and a molecular weight of 479.52 g/mol. Its IUPAC name is N-benzyl-2-[2-(4-methylsulfonylanilino)-2-oxoethyl]-3-oxo-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide.

Molecular Properties

Compound NameN-benzyl-2-[2-(4-methylsulfonylanilino)-2-oxoethyl]-3-oxo-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
PubChem CID53128452
Molecular FormulaC23H21N5O5S
Molecular Weight479.52 g/mol
Exact Mass479.13
IUPAC NameN-benzyl-2-[2-(4-methylsulfonylanilino)-2-oxoethyl]-3-oxo-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
SMILESCS(=O)(=O)c1ccc(NC(=O)Cn2nc3ccc(C(=O)NCc4ccccc4)cn3c2=O)cc1
InChIInChI=1S/C23H21N5O5S/c1-34(32,33)19-10-8-18(9-11-19)25-21(29)15-28-23(31)27-14-17(7-12-20(27)26-28)22(30)24-13-16-5-3-2-4-6-16/h2-12,14H,13,15H2,1H3,(H,24,30)(H,25,29)
InChIKeyTZDBILZDZSOMPE-UHFFFAOYSA-N
XLogP1.47
TPSA131.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.52
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 4-[[2-[6-(benzylcarbamoyl)-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl]acetyl]amino]benzoate
CID 53128391
2-[2-(3-acetylanilino)-2-oxoethyl]-N-benzyl-3-oxo-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 53128399
N-benzyl-2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-3-oxo-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 53128417
N-benzyl-3-oxo-2-[2-oxo-2-(propan-2-ylamino)ethyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 53128434
2-[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl]-N-[(4-methylphenyl)methyl]-3-oxo-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 53128510
2-[2-(3,4-difluoroanilino)-2-oxoethyl]-N-(4-methylphenyl)-3-oxo-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 22425606
2-[2-(2-methoxyanilino)-2-oxoethyl]-N-(4-methoxyphenyl)-3-oxo-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 53128348
2-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-N-[(4-methylphenyl)methyl]-3-oxo-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 53128499
N-(4-methoxyphenyl)-3-oxo-2-[2-oxo-2-(propan-2-ylamino)ethyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 53128356
2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(4-methoxyphenyl)-3-oxo-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 53128352
2-[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl]-N-(4-methoxyphenyl)-3-oxo-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 53128363
2-[2-(2,4-difluoroanilino)-2-oxoethyl]-N-(4-methylphenyl)-3-oxo-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 22425623

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[2-(4-methylsulfonylanilino)-2-oxoethyl]-3-oxo-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide?
The IUPAC name of N-benzyl-2-[2-(4-methylsulfonylanilino)-2-oxoethyl]-3-oxo-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide (CID 53128452) is N-benzyl-2-[2-(4-methylsulfonylanilino)-2-oxoethyl]-3-oxo-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide.
What is the SMILES notation for N-benzyl-2-[2-(4-methylsulfonylanilino)-2-oxoethyl]-3-oxo-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide?
The canonical SMILES for N-benzyl-2-[2-(4-methylsulfonylanilino)-2-oxoethyl]-3-oxo-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide is CS(=O)(=O)c1ccc(NC(=O)Cn2nc3ccc(C(=O)NCc4ccccc4)cn3c2=O)cc1.
What is the InChIKey of N-benzyl-2-[2-(4-methylsulfonylanilino)-2-oxoethyl]-3-oxo-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide?
The InChIKey is TZDBILZDZSOMPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O5S/c1-34(32,33)19-10-8-18(9-11-19)25-21(29)15-28-23(31)27-14-17(7-12-20(27)26-28)22(30)24-13-16-5-3-2-4-6-16/h2-12,14H,13,15H2,1H3,(H,24,30)(H,25,29).
What are the key properties of N-benzyl-2-[2-(4-methylsulfonylanilino)-2-oxoethyl]-3-oxo-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide?
N-benzyl-2-[2-(4-methylsulfonylanilino)-2-oxoethyl]-3-oxo-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide has a molecular weight of 479.52 g/mol, XLogP of 1.47, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[2-(4-methylsulfonylanilino)-2-oxoethyl]-3-oxo-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide is sourced from PubChem (CID 53128452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).