2-(2,6-dimethylphenoxy)-N-[[4-ethyl-5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]acetamide

C24H29N5O4S — CID 126068540

IUPAC2-(2,6-dimethylphenoxy)-N-[[4-ethyl-5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]acetamide
SMILESCCn1c(CNC(=O)COc2c(C)cccc2C)nnc1SCC(=O)Nc1cccc(OC)c1
InChIInChI=1S/C24H29N5O4S/c1-5-29-20(13-25-21(30)14-33-23-16(2)8-6-9-17(23)3)27-28-24(29)34-15-22(31)26-18-10-7-11-19(12-18)32-4/h6-12H,5,13-15H2,1-4H3,(H,25,30)(H,26,31)
InChIKeyOOZBHJUZXUBZQJ-UHFFFAOYSA-N
MW483.59 g/mol
LogP3.35
Rot. Bonds11

About 2-(2,6-dimethylphenoxy)-N-[[4-ethyl-5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]acetamide

2-(2,6-dimethylphenoxy)-N-[[4-ethyl-5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]acetamide (PubChem CID 126068540) has the molecular formula C24H29N5O4S and a molecular weight of 483.59 g/mol. Its IUPAC name is 2-(2,6-dimethylphenoxy)-N-[[4-ethyl-5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]acetamide.

Molecular Properties

Compound Name2-(2,6-dimethylphenoxy)-N-[[4-ethyl-5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]acetamide
PubChem CID126068540
Molecular FormulaC24H29N5O4S
Molecular Weight483.59 g/mol
Exact Mass483.19
IUPAC Name2-(2,6-dimethylphenoxy)-N-[[4-ethyl-5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]acetamide
SMILESCCn1c(CNC(=O)COc2c(C)cccc2C)nnc1SCC(=O)Nc1cccc(OC)c1
InChIInChI=1S/C24H29N5O4S/c1-5-29-20(13-25-21(30)14-33-23-16(2)8-6-9-17(23)3)27-28-24(29)34-15-22(31)26-18-10-7-11-19(12-18)32-4/h6-12H,5,13-15H2,1-4H3,(H,25,30)(H,26,31)
InChIKeyOOZBHJUZXUBZQJ-UHFFFAOYSA-N
XLogP3.35
TPSA107.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.59
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-(2,6-dimethylphenoxy)acetamide
CID 126070772
2-bromo-N-[[4-ethyl-5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 2220029
N-[[5-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-(2,6-dimethylphenoxy)acetamide
CID 126072329
N-[[4-ethyl-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-(4-methoxyphenyl)acetamide
CID 126171980
N-[[5-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-(2,6-dimethylphenoxy)acetamide
CID 126062840
2-[[4-ethyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 17305118
2-(2,6-dimethylphenoxy)-N-[[4-ethyl-5-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]acetamide
CID 126062933
N-[[4-ethyl-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-(4-propan-2-ylphenoxy)acetamide
CID 126170846
N-(3,4-dimethylphenyl)-2-[[4-ethyl-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1172583
N-[[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-(4-methoxyphenyl)acetamide
CID 4679672
2-[4-ethyl-5-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(3-methoxyphenyl)acetamide
CID 2982043
2-[[4-ethyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 137058547

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dimethylphenoxy)-N-[[4-ethyl-5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]acetamide?
The IUPAC name of 2-(2,6-dimethylphenoxy)-N-[[4-ethyl-5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]acetamide (CID 126068540) is 2-(2,6-dimethylphenoxy)-N-[[4-ethyl-5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]acetamide.
What is the SMILES notation for 2-(2,6-dimethylphenoxy)-N-[[4-ethyl-5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]acetamide?
The canonical SMILES for 2-(2,6-dimethylphenoxy)-N-[[4-ethyl-5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]acetamide is CCn1c(CNC(=O)COc2c(C)cccc2C)nnc1SCC(=O)Nc1cccc(OC)c1.
What is the InChIKey of 2-(2,6-dimethylphenoxy)-N-[[4-ethyl-5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]acetamide?
The InChIKey is OOZBHJUZXUBZQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O4S/c1-5-29-20(13-25-21(30)14-33-23-16(2)8-6-9-17(23)3)27-28-24(29)34-15-22(31)26-18-10-7-11-19(12-18)32-4/h6-12H,5,13-15H2,1-4H3,(H,25,30)(H,26,31).
What are the key properties of 2-(2,6-dimethylphenoxy)-N-[[4-ethyl-5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]acetamide?
2-(2,6-dimethylphenoxy)-N-[[4-ethyl-5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]acetamide has a molecular weight of 483.59 g/mol, XLogP of 3.35, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dimethylphenoxy)-N-[[4-ethyl-5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]acetamide is sourced from PubChem (CID 126068540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).