3-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-(3-methylphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide

C23H19N5O4S — CID 50833228

IUPAC3-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-(3-methylphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
SMILESCc1cccc(NC(=O)c2ccc3nnc(SCC(=O)Nc4ccc5c(c4)OCO5)n3c2)c1
InChIInChI=1S/C23H19N5O4S/c1-14-3-2-4-16(9-14)25-22(30)15-5-8-20-26-27-23(28(20)11-15)33-12-21(29)24-17-6-7-18-19(10-17)32-13-31-18/h2-11H,12-13H2,1H3,(H,24,29)(H,25,30)
InChIKeyKFNBGAOIPOPNHE-UHFFFAOYSA-N
MW461.50 g/mol
LogP3.75
Rot. Bonds6

About 3-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-(3-methylphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide

3-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-(3-methylphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide (PubChem CID 50833228) has the molecular formula C23H19N5O4S and a molecular weight of 461.50 g/mol. Its IUPAC name is 3-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-(3-methylphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide.

Molecular Properties

Compound Name3-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-(3-methylphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
PubChem CID50833228
Molecular FormulaC23H19N5O4S
Molecular Weight461.50 g/mol
Exact Mass461.12
IUPAC Name3-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-(3-methylphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
SMILESCc1cccc(NC(=O)c2ccc3nnc(SCC(=O)Nc4ccc5c(c4)OCO5)n3c2)c1
InChIInChI=1S/C23H19N5O4S/c1-14-3-2-4-16(9-14)25-22(30)15-5-8-20-26-27-23(28(20)11-15)33-12-21(29)24-17-6-7-18-19(10-17)32-13-31-18/h2-11H,12-13H2,1H3,(H,24,29)(H,25,30)
InChIKeyKFNBGAOIPOPNHE-UHFFFAOYSA-N
XLogP3.75
TPSA106.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.50
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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-(4-methylphenyl)-3-[2-(3-methylsulfanylanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 171146029
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-methoxy-4-methylanilino)-2-oxoethyl]sulfanyl-N-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 27373387
N-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide
CID 18906832
N-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylphenyl]-4-methylbenzamide
CID 18907120
N-[3-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylphenyl]-4-methoxybenzamide
CID 18903665
3-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 50743648
2-[5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-phenylacetamide
CID 6495499
N-(1,3-benzodioxol-5-yl)-2-(7-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide
CID 7256738
2-(1,3-benzodioxol-5-yl)-N-(3-methylphenyl)acetamide
CID 40805167
N-[4-[(3-methylbenzoyl)amino]phenyl]-1,3-benzodioxole-5-carboxamide
CID 1092870

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-(3-methylphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide?
The IUPAC name of 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) is 3-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-(3-methylphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide.
What is the SMILES notation for 3-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-(3-methylphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide?
The canonical SMILES for 3-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-(3-methylphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide is Cc1cccc(NC(=O)c2ccc3nnc(SCC(=O)Nc4ccc5c(c4)OCO5)n3c2)c1.
What is the InChIKey of 3-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-(3-methylphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide?
The InChIKey is KFNBGAOIPOPNHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O4S/c1-14-3-2-4-16(9-14)25-22(30)15-5-8-20-26-27-23(28(20)11-15)33-12-21(29)24-17-6-7-18-19(10-17)32-13-31-18/h2-11H,12-13H2,1H3,(H,24,29)(H,25,30).
What are the key properties of 3-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-(3-methylphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide?
3-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-(3-methylphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide has a molecular weight of 461.50 g/mol, XLogP of 3.75, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-(3-methylphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide is sourced from PubChem (CID 50833228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).