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

C25H24N6O4S — CID 1375465

IUPAC2-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-3-pyridin-4-yl-1,2,4-triazol-1-yl]-N-(2-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2nc(-c3ccncc3)nn2CC(=O)Nc2ccccc2OC)cc1
InChIInChI=1S/C25H24N6O4S/c1-34-19-9-7-18(8-10-19)27-23(33)16-36-25-29-24(17-11-13-26-14-12-17)30-31(25)15-22(32)28-20-5-3-4-6-21(20)35-2/h3-14H,15-16H2,1-2H3,(H,27,33)(H,28,32)
InChIKeyGOICPTNMXFWJOD-UHFFFAOYSA-N
MW504.57 g/mol
LogP3.73
Rot. Bonds10

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

2-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-3-pyridin-4-yl-1,2,4-triazol-1-yl]-N-(2-methoxyphenyl)acetamide (PubChem CID 1375465) has the molecular formula C25H24N6O4S and a molecular weight of 504.57 g/mol. Its IUPAC name is 2-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-3-pyridin-4-yl-1,2,4-triazol-1-yl]-N-(2-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-3-pyridin-4-yl-1,2,4-triazol-1-yl]-N-(2-methoxyphenyl)acetamide
PubChem CID1375465
Molecular FormulaC25H24N6O4S
Molecular Weight504.57 g/mol
Exact Mass504.16
IUPAC Name2-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-3-pyridin-4-yl-1,2,4-triazol-1-yl]-N-(2-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2nc(-c3ccncc3)nn2CC(=O)Nc2ccccc2OC)cc1
InChIInChI=1S/C25H24N6O4S/c1-34-19-9-7-18(8-10-19)27-23(33)16-36-25-29-24(17-11-13-26-14-12-17)30-31(25)15-22(32)28-20-5-3-4-6-21(20)35-2/h3-14H,15-16H2,1-2H3,(H,27,33)(H,28,32)
InChIKeyGOICPTNMXFWJOD-UHFFFAOYSA-N
XLogP3.73
TPSA120.26 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.57
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

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
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
2-[(4-amino-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 7579612
N-(2-methoxyphenyl)-2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanylacetamide
CID 3636346
4-[[2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(2-methoxyphenyl)benzamide
CID 2120258
N-(4-methoxyphenyl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1023251
N-(4-methoxyphenyl)-2-[(6-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]acetamide
CID 7532102
N-(2-methoxyphenyl)-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide
CID 4878749
N-(4-methoxyphenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1150544
2-[2-(2-methoxyanilino)-2-oxoethyl]-N-(4-methoxyphenyl)-3-oxo-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 53128348

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-3-pyridin-4-yl-1,2,4-triazol-1-yl]-N-(2-methoxyphenyl)acetamide?
The IUPAC name of 2-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-3-pyridin-4-yl-1,2,4-triazol-1-yl]-N-(2-methoxyphenyl)acetamide (CID 1375465) is 2-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-3-pyridin-4-yl-1,2,4-triazol-1-yl]-N-(2-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-3-pyridin-4-yl-1,2,4-triazol-1-yl]-N-(2-methoxyphenyl)acetamide?
The canonical SMILES for 2-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-3-pyridin-4-yl-1,2,4-triazol-1-yl]-N-(2-methoxyphenyl)acetamide is COc1ccc(NC(=O)CSc2nc(-c3ccncc3)nn2CC(=O)Nc2ccccc2OC)cc1.
What is the InChIKey of 2-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-3-pyridin-4-yl-1,2,4-triazol-1-yl]-N-(2-methoxyphenyl)acetamide?
The InChIKey is GOICPTNMXFWJOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O4S/c1-34-19-9-7-18(8-10-19)27-23(33)16-36-25-29-24(17-11-13-26-14-12-17)30-31(25)15-22(32)28-20-5-3-4-6-21(20)35-2/h3-14H,15-16H2,1-2H3,(H,27,33)(H,28,32).
What are the key properties of 2-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-3-pyridin-4-yl-1,2,4-triazol-1-yl]-N-(2-methoxyphenyl)acetamide?
2-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-3-pyridin-4-yl-1,2,4-triazol-1-yl]-N-(2-methoxyphenyl)acetamide has a molecular weight of 504.57 g/mol, XLogP of 3.73, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-3-pyridin-4-yl-1,2,4-triazol-1-yl]-N-(2-methoxyphenyl)acetamide is sourced from PubChem (CID 1375465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).