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

C25H31N5O3S — CID 126062933

IUPAC2-(2,6-dimethylphenoxy)-N-[[4-ethyl-5-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]acetamide
SMILESCCn1c(CNC(=O)COc2c(C)cccc2C)nnc1SCC(=O)N[C@@H](C)c1ccccc1
InChIInChI=1S/C25H31N5O3S/c1-5-30-21(14-26-22(31)15-33-24-17(2)10-9-11-18(24)3)28-29-25(30)34-16-23(32)27-19(4)20-12-7-6-8-13-20/h6-13,19H,5,14-16H2,1-4H3,(H,26,31)(H,27,32)/t19-/m0/s1
InChIKeyRUABEGWZVJTUHK-IBGZPJMESA-N
MW481.62 g/mol
LogP3.58
Rot. Bonds11

About 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

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 (PubChem CID 126062933) has the molecular formula C25H31N5O3S and a molecular weight of 481.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(2,6-dimethylphenoxy)-N-[[4-ethyl-5-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]acetamide
PubChem CID126062933
Molecular FormulaC25H31N5O3S
Molecular Weight481.62 g/mol
Exact Mass481.21
IUPAC Name2-(2,6-dimethylphenoxy)-N-[[4-ethyl-5-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]acetamide
SMILESCCn1c(CNC(=O)COc2c(C)cccc2C)nnc1SCC(=O)N[C@@H](C)c1ccccc1
InChIInChI=1S/C25H31N5O3S/c1-5-30-21(14-26-22(31)15-33-24-17(2)10-9-11-18(24)3)28-29-25(30)34-16-23(32)27-19(4)20-12-7-6-8-13-20/h6-13,19H,5,14-16H2,1-4H3,(H,26,31)(H,27,32)/t19-/m0/s1
InChIKeyRUABEGWZVJTUHK-IBGZPJMESA-N
XLogP3.58
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.62
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2,6-dimethylphenoxy)-N-[[4-ethyl-5-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]acetamide
CID 126065239
N-[[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-(2,6-dimethylphenoxy)acetamide
CID 126070772
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-(2,6-dimethylphenoxy)-N-[[4-ethyl-5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]acetamide
CID 126068540
2-[4-ethyl-5-[2-oxo-2-(1-phenylethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(2-methylphenyl)acetamide
CID 17019173
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
2-[[4-ethyl-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylethyl]acetamide
CID 126175432
N-[1-(4-ethoxyphenyl)ethyl]-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55473948
2-[[5-[(2,6-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide
CID 126346026
N-[[4-ethyl-5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-(4-propan-2-ylphenoxy)acetamide
CID 126158365
N-[[4-ethyl-5-[2-oxo-2-(pyridin-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-(4-propan-2-ylphenoxy)acetamide
CID 126162610
2-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R)-1-phenylethyl]acetamide
CID 40636395

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCn1c(CNC(=O)COc2c(C)cccc2C)nnc1SCC(=O)N[C@@H](C)c1ccccc1.
What is the InChIKey of 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?
The InChIKey is RUABEGWZVJTUHK-IBGZPJMESA-N. The full InChI is InChI=1S/C25H31N5O3S/c1-5-30-21(14-26-22(31)15-33-24-17(2)10-9-11-18(24)3)28-29-25(30)34-16-23(32)27-19(4)20-12-7-6-8-13-20/h6-13,19H,5,14-16H2,1-4H3,(H,26,31)(H,27,32)/t19-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 481.62 g/mol, XLogP of 3.58, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 126062933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).