3-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide

C24H23N5O3S — CID 50743648

IUPAC3-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
SMILESCOc1ccc(NC(=O)c2ccc3nnc(SCC(=O)Nc4cccc(C)c4C)n3c2)cc1
InChIInChI=1S/C24H23N5O3S/c1-15-5-4-6-20(16(15)2)26-22(30)14-33-24-28-27-21-12-7-17(13-29(21)24)23(31)25-18-8-10-19(32-3)11-9-18/h4-13H,14H2,1-3H3,(H,25,31)(H,26,30)
InChIKeyMSJQDHYEEHCAGD-UHFFFAOYSA-N
MW461.55 g/mol
LogP4.34
Rot. Bonds7

About 3-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide

3-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide (PubChem CID 50743648) has the molecular formula C24H23N5O3S and a molecular weight of 461.55 g/mol. Its IUPAC name is 3-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide.

Molecular Properties

Compound Name3-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
PubChem CID50743648
Molecular FormulaC24H23N5O3S
Molecular Weight461.55 g/mol
Exact Mass461.15
IUPAC Name3-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
SMILESCOc1ccc(NC(=O)c2ccc3nnc(SCC(=O)Nc4cccc(C)c4C)n3c2)cc1
InChIInChI=1S/C24H23N5O3S/c1-15-5-4-6-20(16(15)2)26-22(30)14-33-24-28-27-21-12-7-17(13-29(21)24)23(31)25-18-8-10-19(32-3)11-9-18/h4-13H,14H2,1-3H3,(H,25,31)(H,26,30)
InChIKeyMSJQDHYEEHCAGD-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-(2-methoxy-4-methylanilino)-2-oxoethyl]sulfanyl-N-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 27373387
3-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-N-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 46507756
N-benzyl-3-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 50833691
N-[[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 40827446
N-[(1S)-1-[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide
CID 124551470
N-[(1R)-1-[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide
CID 124551469
N-(2,3-dimethylphenyl)-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19640120
N-(4-methylphenyl)-3-[2-(3-methylsulfanylanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 171146029
N-[(1S)-1-[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]-4-methoxybenzamide
CID 1252255
N-[(1R)-1-[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]-4-methoxybenzamide
CID 1252256
3-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanyl-N-(3-methylphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 50833345
N-[[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-(4-methoxyphenyl)acetamide
CID 126173900

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide?
The IUPAC name of 3-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide (CID 50743648) is 3-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide.
What is the SMILES notation for 3-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide?
The canonical SMILES for 3-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide is COc1ccc(NC(=O)c2ccc3nnc(SCC(=O)Nc4cccc(C)c4C)n3c2)cc1.
What is the InChIKey of 3-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide?
The InChIKey is MSJQDHYEEHCAGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O3S/c1-15-5-4-6-20(16(15)2)26-22(30)14-33-24-28-27-21-12-7-17(13-29(21)24)23(31)25-18-8-10-19(32-3)11-9-18/h4-13H,14H2,1-3H3,(H,25,31)(H,26,30).
What are the key properties of 3-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide?
3-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)-[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-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide is sourced from PubChem (CID 50743648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).