(2S)-N-(2,5-dimethylphenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetamide

C21H24N4O2S — CID 2649442

IUPAC(2S)-N-(2,5-dimethylphenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetamide
SMILESCCCn1c(S[C@H](C(=O)Nc2cc(C)ccc2C)c2ccccc2)n[nH]c1=O
InChIInChI=1S/C21H24N4O2S/c1-4-12-25-20(27)23-24-21(25)28-18(16-8-6-5-7-9-16)19(26)22-17-13-14(2)10-11-15(17)3/h5-11,13,18H,4,12H2,1-3H3,(H,22,26)(H,23,27)/t18-/m0/s1
InChIKeyRCJAGEZBALGKPJ-SFHVURJKSA-N
MW396.52 g/mol
LogP4.07
Rot. Bonds7

About (2S)-N-(2,5-dimethylphenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetamide

(2S)-N-(2,5-dimethylphenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetamide (PubChem CID 2649442) has the molecular formula C21H24N4O2S and a molecular weight of 396.52 g/mol. Its IUPAC name is (2S)-N-(2,5-dimethylphenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetamide.

Molecular Properties

Compound Name(2S)-N-(2,5-dimethylphenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetamide
PubChem CID2649442
Molecular FormulaC21H24N4O2S
Molecular Weight396.52 g/mol
Exact Mass396.16
IUPAC Name(2S)-N-(2,5-dimethylphenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetamide
SMILESCCCn1c(S[C@H](C(=O)Nc2cc(C)ccc2C)c2ccccc2)n[nH]c1=O
InChIInChI=1S/C21H24N4O2S/c1-4-12-25-20(27)23-24-21(25)28-18(16-8-6-5-7-9-16)19(26)22-17-13-14(2)10-11-15(17)3/h5-11,13,18H,4,12H2,1-3H3,(H,22,26)(H,23,27)/t18-/m0/s1
InChIKeyRCJAGEZBALGKPJ-SFHVURJKSA-N
XLogP4.07
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-N-(2,5-dimethylphenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetamide 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

N-(2,5-dimethylphenyl)-2-phenyl-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 46675003
(2S)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-dimethylphenyl)-2-phenylacetamide
CID 2124641
N-(2,5-dimethylphenyl)-2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanyl-2-phenylacetamide
CID 46648718
3-[(1R)-2-(7-ethyl-1H-indol-3-yl)-2-oxo-1-phenylethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 25384946
N-(2,5-dimethylphenyl)-2-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetamide
CID 112770673
2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)-2-phenylacetamide
CID 3611573
N-(2,5-dimethylphenyl)-2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
CID 16513513
(2S)-2-[[5-(4-chlorophenyl)-4-(2-ethoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)-2-phenylacetamide
CID 2490370
(2R)-2-[[5-(4-chlorophenyl)-4-(2-ethoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)-2-phenylacetamide
CID 2490374
(2R)-N-(2,5-dimethylphenyl)-2-[[5-(2-fluorophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
CID 2423698
(2S)-N-(2,5-dimethylphenyl)-2-phenyl-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 8910348
N-(2,5-dimethylphenyl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
CID 42983284

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2,5-dimethylphenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetamide?
The IUPAC name of (2S)-N-(2,5-dimethylphenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetamide (CID 2649442) is (2S)-N-(2,5-dimethylphenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetamide.
What is the SMILES notation for (2S)-N-(2,5-dimethylphenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetamide?
The canonical SMILES for (2S)-N-(2,5-dimethylphenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetamide is CCCn1c(S[C@H](C(=O)Nc2cc(C)ccc2C)c2ccccc2)n[nH]c1=O.
What is the InChIKey of (2S)-N-(2,5-dimethylphenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetamide?
The InChIKey is RCJAGEZBALGKPJ-SFHVURJKSA-N. The full InChI is InChI=1S/C21H24N4O2S/c1-4-12-25-20(27)23-24-21(25)28-18(16-8-6-5-7-9-16)19(26)22-17-13-14(2)10-11-15(17)3/h5-11,13,18H,4,12H2,1-3H3,(H,22,26)(H,23,27)/t18-/m0/s1.
What are the key properties of (2S)-N-(2,5-dimethylphenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetamide?
(2S)-N-(2,5-dimethylphenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetamide has a molecular weight of 396.52 g/mol, XLogP of 4.07, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2,5-dimethylphenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetamide is sourced from PubChem (CID 2649442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).