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

C26H26N6O4S — CID 3178016

IUPACN-(4-ethoxyphenyl)-2-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-3-pyridin-4-yl-1,2,4-triazol-1-yl]acetamide
SMILESCCOc1ccc(NC(=O)Cn2nc(-c3ccncc3)nc2SCC(=O)Nc2ccc(OC)cc2)cc1
InChIInChI=1S/C26H26N6O4S/c1-3-36-22-10-6-19(7-11-22)28-23(33)16-32-26(30-25(31-32)18-12-14-27-15-13-18)37-17-24(34)29-20-4-8-21(35-2)9-5-20/h4-15H,3,16-17H2,1-2H3,(H,28,33)(H,29,34)
InChIKeyWWVLTVWBSCXXOX-UHFFFAOYSA-N
MW518.60 g/mol
LogP4.12
Rot. Bonds11

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

N-(4-ethoxyphenyl)-2-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-3-pyridin-4-yl-1,2,4-triazol-1-yl]acetamide (PubChem CID 3178016) has the molecular formula C26H26N6O4S and a molecular weight of 518.60 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-2-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-3-pyridin-4-yl-1,2,4-triazol-1-yl]acetamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-2-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-3-pyridin-4-yl-1,2,4-triazol-1-yl]acetamide
PubChem CID3178016
Molecular FormulaC26H26N6O4S
Molecular Weight518.60 g/mol
Exact Mass518.17
IUPAC NameN-(4-ethoxyphenyl)-2-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-3-pyridin-4-yl-1,2,4-triazol-1-yl]acetamide
SMILESCCOc1ccc(NC(=O)Cn2nc(-c3ccncc3)nc2SCC(=O)Nc2ccc(OC)cc2)cc1
InChIInChI=1S/C26H26N6O4S/c1-3-36-22-10-6-19(7-11-22)28-23(33)16-32-26(30-25(31-32)18-12-14-27-15-13-18)37-17-24(34)29-20-4-8-21(35-2)9-5-20/h4-15H,3,16-17H2,1-2H3,(H,28,33)(H,29,34)
InChIKeyWWVLTVWBSCXXOX-UHFFFAOYSA-N
XLogP4.12
TPSA120.26 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.60
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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-(2,3-dimethylphenyl)-2-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-3-pyridin-4-yl-1,2,4-triazol-1-yl]acetamide
CID 1375473
2-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-3-pyridin-4-yl-1,2,4-triazol-1-yl]-N-(2-methylcyclohexyl)acetamide
CID 23990381
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-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1150544
2-[[2-(4-ethoxyphenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 46337843
N-(4-ethoxyphenyl)-2-[[4-(4-ethoxyphenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 5100626
N-(4-ethoxyphenyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 979038
N-(4-ethoxyphenyl)-2-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3138532
N-(4-ethoxyphenyl)-2-[4-ethyl-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide
CID 4540865
N-(4-ethoxyphenyl)-2-[[4-ethyl-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1316602
N-(4-methoxyphenyl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1023251

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-2-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-3-pyridin-4-yl-1,2,4-triazol-1-yl]acetamide?
The IUPAC name of N-(4-ethoxyphenyl)-2-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-3-pyridin-4-yl-1,2,4-triazol-1-yl]acetamide (CID 3178016) is N-(4-ethoxyphenyl)-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-(4-ethoxyphenyl)-2-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-3-pyridin-4-yl-1,2,4-triazol-1-yl]acetamide?
The canonical SMILES for N-(4-ethoxyphenyl)-2-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-3-pyridin-4-yl-1,2,4-triazol-1-yl]acetamide is CCOc1ccc(NC(=O)Cn2nc(-c3ccncc3)nc2SCC(=O)Nc2ccc(OC)cc2)cc1.
What is the InChIKey of N-(4-ethoxyphenyl)-2-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-3-pyridin-4-yl-1,2,4-triazol-1-yl]acetamide?
The InChIKey is WWVLTVWBSCXXOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O4S/c1-3-36-22-10-6-19(7-11-22)28-23(33)16-32-26(30-25(31-32)18-12-14-27-15-13-18)37-17-24(34)29-20-4-8-21(35-2)9-5-20/h4-15H,3,16-17H2,1-2H3,(H,28,33)(H,29,34).
What are the key properties of N-(4-ethoxyphenyl)-2-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-3-pyridin-4-yl-1,2,4-triazol-1-yl]acetamide?
N-(4-ethoxyphenyl)-2-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-3-pyridin-4-yl-1,2,4-triazol-1-yl]acetamide has a molecular weight of 518.60 g/mol, XLogP of 4.12, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-2-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-3-pyridin-4-yl-1,2,4-triazol-1-yl]acetamide is sourced from PubChem (CID 3178016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).