2-[5-(4-methoxyphenyl)-1-methylimidazol-2-yl]sulfanyl-N-[4-(trifluoromethyl)phenyl]acetamide

C20H18F3N3O2S — CID 18569191

IUPAC2-[5-(4-methoxyphenyl)-1-methylimidazol-2-yl]sulfanyl-N-[4-(trifluoromethyl)phenyl]acetamide
SMILESCOc1ccc(-c2cnc(SCC(=O)Nc3ccc(C(F)(F)F)cc3)n2C)cc1
InChIInChI=1S/C20H18F3N3O2S/c1-26-17(13-3-9-16(28-2)10-4-13)11-24-19(26)29-12-18(27)25-15-7-5-14(6-8-15)20(21,22)23/h3-11H,12H2,1-2H3,(H,25,27)
InChIKeyGKMUKGYGBXGCTF-UHFFFAOYSA-N
MW421.44 g/mol
LogP4.85
Rot. Bonds6

About 2-[5-(4-methoxyphenyl)-1-methylimidazol-2-yl]sulfanyl-N-[4-(trifluoromethyl)phenyl]acetamide

2-[5-(4-methoxyphenyl)-1-methylimidazol-2-yl]sulfanyl-N-[4-(trifluoromethyl)phenyl]acetamide (PubChem CID 18569191) has the molecular formula C20H18F3N3O2S and a molecular weight of 421.44 g/mol. Its IUPAC name is 2-[5-(4-methoxyphenyl)-1-methylimidazol-2-yl]sulfanyl-N-[4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[5-(4-methoxyphenyl)-1-methylimidazol-2-yl]sulfanyl-N-[4-(trifluoromethyl)phenyl]acetamide
PubChem CID18569191
Molecular FormulaC20H18F3N3O2S
Molecular Weight421.44 g/mol
Exact Mass421.11
IUPAC Name2-[5-(4-methoxyphenyl)-1-methylimidazol-2-yl]sulfanyl-N-[4-(trifluoromethyl)phenyl]acetamide
SMILESCOc1ccc(-c2cnc(SCC(=O)Nc3ccc(C(F)(F)F)cc3)n2C)cc1
InChIInChI=1S/C20H18F3N3O2S/c1-26-17(13-3-9-16(28-2)10-4-13)11-24-19(26)29-12-18(27)25-15-7-5-14(6-8-15)20(21,22)23/h3-11H,12H2,1-2H3,(H,25,27)
InChIKeyGKMUKGYGBXGCTF-UHFFFAOYSA-N
XLogP4.85
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.44
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_5_A(8)', 'substructure': 'N/A'}

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Related Compounds

2-[5-(4-methoxyphenyl)-1-methylimidazol-2-yl]sulfanyl-N-(4-nitrophenyl)acetamide
CID 40692341
N-(3,5-dimethylphenyl)-2-[5-(4-methoxyphenyl)-1-methylimidazol-2-yl]sulfanylacetamide
CID 18569187
N-(1,3-benzodioxol-5-yl)-2-[5-(4-methoxyphenyl)-1-methylimidazol-2-yl]sulfanylacetamide
CID 18569195
2-[5-(4-chlorophenyl)-1-methylimidazol-2-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide
CID 18569144
2-[[6-(4-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 135858547
2-[2-(4-methoxyphenoxy)ethylsulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 31089360
2-(4-methoxyphenyl)-1-methyl-5-[4-(trifluoromethyl)phenyl]imidazole
CID 53243372
2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 4120310
2-[(4-methoxyphenyl)methylsulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 989309
N-(4-acetamidophenyl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7813065
N-(4-methoxyphenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1150544
2-[5-(hydroxymethyl)-2-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]sulfanylimidazol-1-yl]-N-methylacetamide
CID 18570876

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-methoxyphenyl)-1-methylimidazol-2-yl]sulfanyl-N-[4-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[5-(4-methoxyphenyl)-1-methylimidazol-2-yl]sulfanyl-N-[4-(trifluoromethyl)phenyl]acetamide (CID 18569191) is 2-[5-(4-methoxyphenyl)-1-methylimidazol-2-yl]sulfanyl-N-[4-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[5-(4-methoxyphenyl)-1-methylimidazol-2-yl]sulfanyl-N-[4-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[5-(4-methoxyphenyl)-1-methylimidazol-2-yl]sulfanyl-N-[4-(trifluoromethyl)phenyl]acetamide is COc1ccc(-c2cnc(SCC(=O)Nc3ccc(C(F)(F)F)cc3)n2C)cc1.
What is the InChIKey of 2-[5-(4-methoxyphenyl)-1-methylimidazol-2-yl]sulfanyl-N-[4-(trifluoromethyl)phenyl]acetamide?
The InChIKey is GKMUKGYGBXGCTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O2S/c1-26-17(13-3-9-16(28-2)10-4-13)11-24-19(26)29-12-18(27)25-15-7-5-14(6-8-15)20(21,22)23/h3-11H,12H2,1-2H3,(H,25,27).
What are the key properties of 2-[5-(4-methoxyphenyl)-1-methylimidazol-2-yl]sulfanyl-N-[4-(trifluoromethyl)phenyl]acetamide?
2-[5-(4-methoxyphenyl)-1-methylimidazol-2-yl]sulfanyl-N-[4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 421.44 g/mol, XLogP of 4.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-methoxyphenyl)-1-methylimidazol-2-yl]sulfanyl-N-[4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 18569191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).