N-(2,3-dimethylphenyl)-2-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-3-pyridin-4-yl-1,2,4-triazol-1-yl]acetamide

C26H26N6O3S — CID 1375473

IUPACN-(2,3-dimethylphenyl)-2-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-3-pyridin-4-yl-1,2,4-triazol-1-yl]acetamide
SMILESCOc1ccc(NC(=O)CSc2nc(-c3ccncc3)nn2CC(=O)Nc2cccc(C)c2C)cc1
InChIInChI=1S/C26H26N6O3S/c1-17-5-4-6-22(18(17)2)29-23(33)15-32-26(30-25(31-32)19-11-13-27-14-12-19)36-16-24(34)28-20-7-9-21(35-3)10-8-20/h4-14H,15-16H2,1-3H3,(H,28,34)(H,29,33)
InChIKeyTUFPTCWKOMHNLQ-UHFFFAOYSA-N
MW502.60 g/mol
LogP4.34
Rot. Bonds9

About N-(2,3-dimethylphenyl)-2-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-3-pyridin-4-yl-1,2,4-triazol-1-yl]acetamide

N-(2,3-dimethylphenyl)-2-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-3-pyridin-4-yl-1,2,4-triazol-1-yl]acetamide (PubChem CID 1375473) has the molecular formula C26H26N6O3S and a molecular weight of 502.60 g/mol. Its IUPAC name is N-(2,3-dimethylphenyl)-2-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-3-pyridin-4-yl-1,2,4-triazol-1-yl]acetamide.

Molecular Properties

Compound NameN-(2,3-dimethylphenyl)-2-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-3-pyridin-4-yl-1,2,4-triazol-1-yl]acetamide
PubChem CID1375473
Molecular FormulaC26H26N6O3S
Molecular Weight502.60 g/mol
Exact Mass502.18
IUPAC NameN-(2,3-dimethylphenyl)-2-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-3-pyridin-4-yl-1,2,4-triazol-1-yl]acetamide
SMILESCOc1ccc(NC(=O)CSc2nc(-c3ccncc3)nn2CC(=O)Nc2cccc(C)c2C)cc1
InChIInChI=1S/C26H26N6O3S/c1-17-5-4-6-22(18(17)2)29-23(33)15-32-26(30-25(31-32)19-11-13-27-14-12-19)36-16-24(34)28-20-7-9-21(35-3)10-8-20/h4-14H,15-16H2,1-3H3,(H,28,34)(H,29,33)
InChIKeyTUFPTCWKOMHNLQ-UHFFFAOYSA-N
XLogP4.34
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.60
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-3-pyridin-4-yl-1,2,4-triazol-1-yl]-N-(2-methoxyphenyl)acetamide
CID 1375465
N-(4-ethoxyphenyl)-2-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-3-pyridin-4-yl-1,2,4-triazol-1-yl]acetamide
CID 3178016
2-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-3-pyridin-4-yl-1,2,4-triazol-1-yl]-N-(2-methylcyclohexyl)acetamide
CID 23990381
2-[3-(2-hydroxyphenyl)-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 1373509
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-methoxyphenyl)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 35137365
N-(4-methoxyphenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1150544
2-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-3-(2-hydroxyphenyl)-1,2,4-triazol-1-yl]-N-(2-methylphenyl)acetamide
CID 1373513
2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 1132069
N-(4-methoxyphenyl)-2-[(6-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]acetamide
CID 7532102
N-(4-methoxyphenyl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1023251
N-(2,3-dimethylphenyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3441907

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylphenyl)-2-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-3-pyridin-4-yl-1,2,4-triazol-1-yl]acetamide?
The IUPAC name of N-(2,3-dimethylphenyl)-2-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-3-pyridin-4-yl-1,2,4-triazol-1-yl]acetamide (CID 1375473) is N-(2,3-dimethylphenyl)-2-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-3-pyridin-4-yl-1,2,4-triazol-1-yl]acetamide.
What is the SMILES notation for N-(2,3-dimethylphenyl)-2-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-3-pyridin-4-yl-1,2,4-triazol-1-yl]acetamide?
The canonical SMILES for N-(2,3-dimethylphenyl)-2-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-3-pyridin-4-yl-1,2,4-triazol-1-yl]acetamide is COc1ccc(NC(=O)CSc2nc(-c3ccncc3)nn2CC(=O)Nc2cccc(C)c2C)cc1.
What is the InChIKey of N-(2,3-dimethylphenyl)-2-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-3-pyridin-4-yl-1,2,4-triazol-1-yl]acetamide?
The InChIKey is TUFPTCWKOMHNLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O3S/c1-17-5-4-6-22(18(17)2)29-23(33)15-32-26(30-25(31-32)19-11-13-27-14-12-19)36-16-24(34)28-20-7-9-21(35-3)10-8-20/h4-14H,15-16H2,1-3H3,(H,28,34)(H,29,33).
What are the key properties of N-(2,3-dimethylphenyl)-2-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-3-pyridin-4-yl-1,2,4-triazol-1-yl]acetamide?
N-(2,3-dimethylphenyl)-2-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-3-pyridin-4-yl-1,2,4-triazol-1-yl]acetamide has a molecular weight of 502.60 g/mol, XLogP of 4.34, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethylphenyl)-2-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-3-pyridin-4-yl-1,2,4-triazol-1-yl]acetamide is sourced from PubChem (CID 1375473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).