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

C23H21N5O2S2 — CID 171146029

IUPACN-(4-methylphenyl)-3-[2-(3-methylsulfanylanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
SMILESCSc1cccc(NC(=O)CSc2nnc3ccc(C(=O)Nc4ccc(C)cc4)cn23)c1
InChIInChI=1S/C23H21N5O2S2/c1-15-6-9-17(10-7-15)25-22(30)16-8-11-20-26-27-23(28(20)13-16)32-14-21(29)24-18-4-3-5-19(12-18)31-2/h3-13H,14H2,1-2H3,(H,24,29)(H,25,30)
InChIKeyOHZKSXRNZPLMKQ-UHFFFAOYSA-N
MW463.59 g/mol
LogP4.74
Rot. Bonds7

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

N-(4-methylphenyl)-3-[2-(3-methylsulfanylanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide (PubChem CID 171146029) has the molecular formula C23H21N5O2S2 and a molecular weight of 463.59 g/mol. Its IUPAC name is N-(4-methylphenyl)-3-[2-(3-methylsulfanylanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide.

Molecular Properties

Compound NameN-(4-methylphenyl)-3-[2-(3-methylsulfanylanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
PubChem CID171146029
Molecular FormulaC23H21N5O2S2
Molecular Weight463.59 g/mol
Exact Mass463.11
IUPAC NameN-(4-methylphenyl)-3-[2-(3-methylsulfanylanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
SMILESCSc1cccc(NC(=O)CSc2nnc3ccc(C(=O)Nc4ccc(C)cc4)cn23)c1
InChIInChI=1S/C23H21N5O2S2/c1-15-6-9-17(10-7-15)25-22(30)16-8-11-20-26-27-23(28(20)13-16)32-14-21(29)24-18-4-3-5-19(12-18)31-2/h3-13H,14H2,1-2H3,(H,24,29)(H,25,30)
InChIKeyOHZKSXRNZPLMKQ-UHFFFAOYSA-N
XLogP4.74
TPSA88.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.59
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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
3-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-N-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 46507756
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
3-[2-(2-methoxy-4-methylanilino)-2-oxoethyl]sulfanyl-N-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 27373387
2-(4-methylphenyl)sulfanyl-N-(3-methylsulfanylphenyl)acetamide
CID 738709
2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-(3-methylsulfanylphenyl)benzamide
CID 112762736
N-[3-[2-(4-bromoanilino)-2-oxoethyl]sulfanylphenyl]-4-methylbenzamide
CID 18907054
4-methyl-N-[3-[4-methyl-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]benzamide
CID 1027203
3-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 50743648
N-[(1R)-1-[4-ethyl-5-[2-(3-methylsulfanylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide
CID 1289790
2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-N-(3-methylsulfanylphenyl)acetamide
CID 2685083
2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methylsulfanylphenyl)acetamide
CID 78762944

Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)-3-[2-(3-methylsulfanylanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide?
The IUPAC name of N-(4-methylphenyl)-3-[2-(3-methylsulfanylanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide (CID 171146029) is N-(4-methylphenyl)-3-[2-(3-methylsulfanylanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide.
What is the SMILES notation for N-(4-methylphenyl)-3-[2-(3-methylsulfanylanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide?
The canonical SMILES for N-(4-methylphenyl)-3-[2-(3-methylsulfanylanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide is CSc1cccc(NC(=O)CSc2nnc3ccc(C(=O)Nc4ccc(C)cc4)cn23)c1.
What is the InChIKey of N-(4-methylphenyl)-3-[2-(3-methylsulfanylanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide?
The InChIKey is OHZKSXRNZPLMKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O2S2/c1-15-6-9-17(10-7-15)25-22(30)16-8-11-20-26-27-23(28(20)13-16)32-14-21(29)24-18-4-3-5-19(12-18)31-2/h3-13H,14H2,1-2H3,(H,24,29)(H,25,30).
What are the key properties of N-(4-methylphenyl)-3-[2-(3-methylsulfanylanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide?
N-(4-methylphenyl)-3-[2-(3-methylsulfanylanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide has a molecular weight of 463.59 g/mol, XLogP of 4.74, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-3-[2-(3-methylsulfanylanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide is sourced from PubChem (CID 171146029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).