2-[2-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-5-(4-fluorophenyl)imidazol-1-yl]-N-(4-methylphenyl)acetamide

C28H27FN4O2S — CID 1166607

IUPAC2-[2-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-5-(4-fluorophenyl)imidazol-1-yl]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)Cn2c(-c3ccc(F)cc3)cnc2SCC(=O)Nc2c(C)cccc2C)cc1
InChIInChI=1S/C28H27FN4O2S/c1-18-7-13-23(14-8-18)31-25(34)16-33-24(21-9-11-22(29)12-10-21)15-30-28(33)36-17-26(35)32-27-19(2)5-4-6-20(27)3/h4-15H,16-17H2,1-3H3,(H,31,34)(H,32,35)
InChIKeyJDSFJMLOEZIBOA-UHFFFAOYSA-N
MW502.62 g/mol
LogP5.98
Rot. Bonds8

About 2-[2-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-5-(4-fluorophenyl)imidazol-1-yl]-N-(4-methylphenyl)acetamide

2-[2-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-5-(4-fluorophenyl)imidazol-1-yl]-N-(4-methylphenyl)acetamide (PubChem CID 1166607) has the molecular formula C28H27FN4O2S and a molecular weight of 502.62 g/mol. Its IUPAC name is 2-[2-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-5-(4-fluorophenyl)imidazol-1-yl]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[2-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-5-(4-fluorophenyl)imidazol-1-yl]-N-(4-methylphenyl)acetamide
PubChem CID1166607
Molecular FormulaC28H27FN4O2S
Molecular Weight502.62 g/mol
Exact Mass502.18
IUPAC Name2-[2-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-5-(4-fluorophenyl)imidazol-1-yl]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)Cn2c(-c3ccc(F)cc3)cnc2SCC(=O)Nc2c(C)cccc2C)cc1
InChIInChI=1S/C28H27FN4O2S/c1-18-7-13-23(14-8-18)31-25(34)16-33-24(21-9-11-22(29)12-10-21)15-30-28(33)36-17-26(35)32-27-19(2)5-4-6-20(27)3/h4-15H,16-17H2,1-3H3,(H,31,34)(H,32,35)
InChIKeyJDSFJMLOEZIBOA-UHFFFAOYSA-N
XLogP5.98
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.62
LogP ≤ 55.98
H-Bond Donors ≤ 52
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-[2-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-5-(4-fluorophenyl)imidazol-1-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 1166621
2-[5-(4-fluorophenyl)-1-[(4-methylphenyl)methyl]imidazol-2-yl]sulfanyl-N-(3-nitrophenyl)acetamide
CID 1432612
N-(4-fluorophenyl)-2-[5-(hydroxymethyl)-1-[(4-methylphenyl)methyl]imidazol-2-yl]sulfanylacetamide
CID 22576207
2-(1-acetyl-5-phenylimidazol-2-yl)sulfanyl-N-(4-methylphenyl)acetamide
CID 1206487
N-(2,6-dimethylphenyl)-2-[4-(4-fluorophenyl)-1-[(4-methylphenyl)methyl]imidazol-2-yl]sulfanylacetamide
CID 6498786
2-[1-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-5-(4-fluorophenyl)imidazol-2-yl]sulfanyl-N-(2,6-dimethylphenyl)propanamide
CID 3190688
2-[[4-ethyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 19729650
N-(4-fluorophenyl)-2-(4-methylphenyl)sulfanylacetamide
CID 2824699
2-[1-(2-chlorobenzoyl)-5-phenylimidazol-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 3134290
4-[[2-[1-(4-methylphenyl)-5-phenylimidazol-2-yl]sulfanylacetyl]amino]benzamide
CID 46806484
[2-(2,6-dimethylanilino)-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylbenzoate
CID 42114273
2-[5-(4-fluorophenyl)-1-(2-methoxyethyl)imidazol-2-yl]sulfanyl-N-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 3212445

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-5-(4-fluorophenyl)imidazol-1-yl]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[2-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-5-(4-fluorophenyl)imidazol-1-yl]-N-(4-methylphenyl)acetamide (CID 1166607) is 2-[2-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-5-(4-fluorophenyl)imidazol-1-yl]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[2-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-5-(4-fluorophenyl)imidazol-1-yl]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[2-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-5-(4-fluorophenyl)imidazol-1-yl]-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)Cn2c(-c3ccc(F)cc3)cnc2SCC(=O)Nc2c(C)cccc2C)cc1.
What is the InChIKey of 2-[2-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-5-(4-fluorophenyl)imidazol-1-yl]-N-(4-methylphenyl)acetamide?
The InChIKey is JDSFJMLOEZIBOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN4O2S/c1-18-7-13-23(14-8-18)31-25(34)16-33-24(21-9-11-22(29)12-10-21)15-30-28(33)36-17-26(35)32-27-19(2)5-4-6-20(27)3/h4-15H,16-17H2,1-3H3,(H,31,34)(H,32,35).
What are the key properties of 2-[2-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-5-(4-fluorophenyl)imidazol-1-yl]-N-(4-methylphenyl)acetamide?
2-[2-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-5-(4-fluorophenyl)imidazol-1-yl]-N-(4-methylphenyl)acetamide has a molecular weight of 502.62 g/mol, XLogP of 5.98, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-5-(4-fluorophenyl)imidazol-1-yl]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 1166607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).