3-[2-(2-methoxy-4-methylanilino)-2-oxoethyl]sulfanyl-N-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide

C24H23N5O3S — CID 27373387

IUPAC3-[2-(2-methoxy-4-methylanilino)-2-oxoethyl]sulfanyl-N-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
SMILESCOc1cc(C)ccc1NC(=O)CSc1nnc2ccc(C(=O)Nc3ccc(C)cc3)cn12
InChIInChI=1S/C24H23N5O3S/c1-15-4-8-18(9-5-15)25-23(31)17-7-11-21-27-28-24(29(21)13-17)33-14-22(30)26-19-10-6-16(2)12-20(19)32-3/h4-13H,14H2,1-3H3,(H,25,31)(H,26,30)
InChIKeyZQAFYSJTPYDVON-UHFFFAOYSA-N
MW461.55 g/mol
LogP4.34
Rot. Bonds7

About 3-[2-(2-methoxy-4-methylanilino)-2-oxoethyl]sulfanyl-N-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide

3-[2-(2-methoxy-4-methylanilino)-2-oxoethyl]sulfanyl-N-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide (PubChem CID 27373387) has the molecular formula C24H23N5O3S and a molecular weight of 461.55 g/mol. Its IUPAC name is 3-[2-(2-methoxy-4-methylanilino)-2-oxoethyl]sulfanyl-N-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide.

Molecular Properties

Compound Name3-[2-(2-methoxy-4-methylanilino)-2-oxoethyl]sulfanyl-N-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
PubChem CID27373387
Molecular FormulaC24H23N5O3S
Molecular Weight461.55 g/mol
Exact Mass461.15
IUPAC Name3-[2-(2-methoxy-4-methylanilino)-2-oxoethyl]sulfanyl-N-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
SMILESCOc1cc(C)ccc1NC(=O)CSc1nnc2ccc(C(=O)Nc3ccc(C)cc3)cn12
InChIInChI=1S/C24H23N5O3S/c1-15-4-8-18(9-5-15)25-23(31)17-7-11-21-27-28-24(29(21)13-17)33-14-22(30)26-19-10-6-16(2)12-20(19)32-3/h4-13H,14H2,1-3H3,(H,25,31)(H,26,30)
InChIKeyZQAFYSJTPYDVON-UHFFFAOYSA-N
XLogP4.34
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.55
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-N-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 46507756
3-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 50743648
N-(4-methylphenyl)-3-[2-(3-methylsulfanylanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 171146029
3-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanyl-N-(3-methylphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 50833345
3-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-(3-methylphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 50833228
N-(2-methoxy-4-methylphenyl)-2-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetamide
CID 16899510
2-[2-(2,4-dimethoxyanilino)-2-oxoethyl]-N-(4-methoxyphenyl)-3-oxo-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 53128338
N-(3-acetamido-4-methoxyphenyl)-4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzamide
CID 24666834
methyl 4-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]benzoate
CID 705274
2-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]-N-(4-methoxyphenyl)-3-oxo-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 53128371
N-[[4-ethyl-5-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethoxybenzamide
CID 2944982
2-[2-(2-methoxy-4-methylanilino)-2-oxoethyl]sulfanylacetic acid
CID 104569170

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-methoxy-4-methylanilino)-2-oxoethyl]sulfanyl-N-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide?
The IUPAC name of 3-[2-(2-methoxy-4-methylanilino)-2-oxoethyl]sulfanyl-N-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide (CID 27373387) is 3-[2-(2-methoxy-4-methylanilino)-2-oxoethyl]sulfanyl-N-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide.
What is the SMILES notation for 3-[2-(2-methoxy-4-methylanilino)-2-oxoethyl]sulfanyl-N-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide?
The canonical SMILES for 3-[2-(2-methoxy-4-methylanilino)-2-oxoethyl]sulfanyl-N-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide is COc1cc(C)ccc1NC(=O)CSc1nnc2ccc(C(=O)Nc3ccc(C)cc3)cn12.
What is the InChIKey of 3-[2-(2-methoxy-4-methylanilino)-2-oxoethyl]sulfanyl-N-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide?
The InChIKey is ZQAFYSJTPYDVON-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O3S/c1-15-4-8-18(9-5-15)25-23(31)17-7-11-21-27-28-24(29(21)13-17)33-14-22(30)26-19-10-6-16(2)12-20(19)32-3/h4-13H,14H2,1-3H3,(H,25,31)(H,26,30).
What are the key properties of 3-[2-(2-methoxy-4-methylanilino)-2-oxoethyl]sulfanyl-N-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide?
3-[2-(2-methoxy-4-methylanilino)-2-oxoethyl]sulfanyl-N-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide has a molecular weight of 461.55 g/mol, XLogP of 4.34, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-methoxy-4-methylanilino)-2-oxoethyl]sulfanyl-N-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide is sourced from PubChem (CID 27373387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).