N-[[5-(2-anilino-2-oxoethyl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-(4-methoxyphenyl)acetamide

C22H25N5O3S — CID 126158961

IUPACN-[[5-(2-anilino-2-oxoethyl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-(4-methoxyphenyl)acetamide
SMILESCCn1c(CNC(=O)Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccccc1
InChIInChI=1S/C22H25N5O3S/c1-3-27-19(14-23-20(28)13-16-9-11-18(30-2)12-10-16)25-26-22(27)31-15-21(29)24-17-7-5-4-6-8-17/h4-12H,3,13-15H2,1-2H3,(H,23,28)(H,24,29)
InChIKeyGAIGLJWFYBWCQO-UHFFFAOYSA-N
MW439.54 g/mol
LogP2.90
Rot. Bonds10

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

N-[[5-(2-anilino-2-oxoethyl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-(4-methoxyphenyl)acetamide (PubChem CID 126158961) has the molecular formula C22H25N5O3S and a molecular weight of 439.54 g/mol. Its IUPAC name is N-[[5-(2-anilino-2-oxoethyl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound NameN-[[5-(2-anilino-2-oxoethyl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-(4-methoxyphenyl)acetamide
PubChem CID126158961
Molecular FormulaC22H25N5O3S
Molecular Weight439.54 g/mol
Exact Mass439.17
IUPAC NameN-[[5-(2-anilino-2-oxoethyl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-(4-methoxyphenyl)acetamide
SMILESCCn1c(CNC(=O)Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccccc1
InChIInChI=1S/C22H25N5O3S/c1-3-27-19(14-23-20(28)13-16-9-11-18(30-2)12-10-16)25-26-22(27)31-15-21(29)24-17-7-5-4-6-8-17/h4-12H,3,13-15H2,1-2H3,(H,23,28)(H,24,29)
InChIKeyGAIGLJWFYBWCQO-UHFFFAOYSA-N
XLogP2.90
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[[5-(2-anilino-2-oxoethyl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-(4-methoxyphenyl)acetamide with MolForge

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Related Compounds

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-(3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-(4-methoxyphenyl)acetamide
CID 4679672
N-[[5-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-(4-methoxyphenyl)acetamide
CID 1021291
N-[(1S)-1-[5-(2-anilino-2-oxoethyl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-2-(4-methoxyphenyl)acetamide
CID 124525874
N-[[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide
CID 126176127
N-[[4-ethyl-5-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-(4-methoxyphenyl)acetamide
CID 126174325
2-[[4-ethyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 2198125
N-[[4-ethyl-5-[2-(3-fluoro-2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-(4-methoxyphenyl)acetamide
CID 126176654
2-[[4-ethyl-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 1021262
N-[[4-ethyl-5-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-(4-methoxyphenyl)acetamide
CID 126179485
2-[4-ethyl-5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(4-methoxyphenyl)acetamide
CID 3885308
methyl 4-[[2-[[4-ethyl-5-[[(4-methoxybenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 3268969

Frequently Asked Questions

What is the IUPAC name of N-[[5-(2-anilino-2-oxoethyl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-(4-methoxyphenyl)acetamide?
The IUPAC name of N-[[5-(2-anilino-2-oxoethyl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-(4-methoxyphenyl)acetamide (CID 126158961) is N-[[5-(2-anilino-2-oxoethyl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-(4-methoxyphenyl)acetamide.
What is the SMILES notation for N-[[5-(2-anilino-2-oxoethyl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-(4-methoxyphenyl)acetamide?
The canonical SMILES for N-[[5-(2-anilino-2-oxoethyl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-(4-methoxyphenyl)acetamide is CCn1c(CNC(=O)Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccccc1.
What is the InChIKey of N-[[5-(2-anilino-2-oxoethyl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-(4-methoxyphenyl)acetamide?
The InChIKey is GAIGLJWFYBWCQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3S/c1-3-27-19(14-23-20(28)13-16-9-11-18(30-2)12-10-16)25-26-22(27)31-15-21(29)24-17-7-5-4-6-8-17/h4-12H,3,13-15H2,1-2H3,(H,23,28)(H,24,29).
What are the key properties of N-[[5-(2-anilino-2-oxoethyl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-(4-methoxyphenyl)acetamide?
N-[[5-(2-anilino-2-oxoethyl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-(4-methoxyphenyl)acetamide has a molecular weight of 439.54 g/mol, XLogP of 2.90, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2-anilino-2-oxoethyl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 126158961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).