N-(2,5-dimethylphenyl)-2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide

C23H26N4O3S2 — CID 46672959

IUPACN-(2,5-dimethylphenyl)-2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
SMILESCc1ccc(C)c(NC(=O)C(Sc2nnc(C3CCS(=O)(=O)C3)n2C)c2ccccc2)c1
InChIInChI=1S/C23H26N4O3S2/c1-15-9-10-16(2)19(13-15)24-22(28)20(17-7-5-4-6-8-17)31-23-26-25-21(27(23)3)18-11-12-32(29,30)14-18/h4-10,13,18,20H,11-12,14H2,1-3H3,(H,24,28)
InChIKeyBFRKGRQETZAVMI-UHFFFAOYSA-N
MW470.62 g/mol
LogP3.81
Rot. Bonds6

About N-(2,5-dimethylphenyl)-2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide

N-(2,5-dimethylphenyl)-2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide (PubChem CID 46672959) has the molecular formula C23H26N4O3S2 and a molecular weight of 470.62 g/mol. Its IUPAC name is N-(2,5-dimethylphenyl)-2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide.

Molecular Properties

Compound NameN-(2,5-dimethylphenyl)-2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
PubChem CID46672959
Molecular FormulaC23H26N4O3S2
Molecular Weight470.62 g/mol
Exact Mass470.14
IUPAC NameN-(2,5-dimethylphenyl)-2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
SMILESCc1ccc(C)c(NC(=O)C(Sc2nnc(C3CCS(=O)(=O)C3)n2C)c2ccccc2)c1
InChIInChI=1S/C23H26N4O3S2/c1-15-9-10-16(2)19(13-15)24-22(28)20(17-7-5-4-6-8-17)31-23-26-25-21(27(23)3)18-11-12-32(29,30)14-18/h4-10,13,18,20H,11-12,14H2,1-3H3,(H,24,28)
InChIKeyBFRKGRQETZAVMI-UHFFFAOYSA-N
XLogP3.81
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.62
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-cyclopropyl-2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
CID 46659646
2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-dimethylphenyl)-2-phenylacetamide
CID 16502653
N-(2,6-dimethylphenyl)-2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46671199
N-(2,5-dimethylphenyl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
CID 42983284
N-(2,5-dimethylphenyl)-2-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetamide
CID 112770673
(2R)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)-2-phenylacetamide
CID 41135973
(2S)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-dimethylphenyl)-2-phenylacetamide
CID 2124641
N-(2-butan-2-ylphenyl)-2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55426788
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-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)-2-phenylacetamide
CID 40985232
(2R)-2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)-2-phenylacetamide
CID 41141525
2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 46407024

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethylphenyl)-2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide?
The IUPAC name of N-(2,5-dimethylphenyl)-2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide (CID 46672959) is N-(2,5-dimethylphenyl)-2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide.
What is the SMILES notation for N-(2,5-dimethylphenyl)-2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide?
The canonical SMILES for N-(2,5-dimethylphenyl)-2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide is Cc1ccc(C)c(NC(=O)C(Sc2nnc(C3CCS(=O)(=O)C3)n2C)c2ccccc2)c1.
What is the InChIKey of N-(2,5-dimethylphenyl)-2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide?
The InChIKey is BFRKGRQETZAVMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3S2/c1-15-9-10-16(2)19(13-15)24-22(28)20(17-7-5-4-6-8-17)31-23-26-25-21(27(23)3)18-11-12-32(29,30)14-18/h4-10,13,18,20H,11-12,14H2,1-3H3,(H,24,28).
What are the key properties of N-(2,5-dimethylphenyl)-2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide?
N-(2,5-dimethylphenyl)-2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide has a molecular weight of 470.62 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethylphenyl)-2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide is sourced from PubChem (CID 46672959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).