2-[2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]acetamide

C16H20N4O3S — CID 27486670

IUPAC2-[2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]acetamide
SMILESCc1ccc(NC(=O)CSc2ncc(CO)n2CC(N)=O)c(C)c1
InChIInChI=1S/C16H20N4O3S/c1-10-3-4-13(11(2)5-10)19-15(23)9-24-16-18-6-12(8-21)20(16)7-14(17)22/h3-6,21H,7-9H2,1-2H3,(H2,17,22)(H,19,23)
InChIKeyITAFEQYQMZQXMD-UHFFFAOYSA-N
MW348.43 g/mol
LogP1.21
Rot. Bonds7

About 2-[2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]acetamide

2-[2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]acetamide (PubChem CID 27486670) has the molecular formula C16H20N4O3S and a molecular weight of 348.43 g/mol. Its IUPAC name is 2-[2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]acetamide.

Molecular Properties

Compound Name2-[2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]acetamide
PubChem CID27486670
Molecular FormulaC16H20N4O3S
Molecular Weight348.43 g/mol
Exact Mass348.13
IUPAC Name2-[2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]acetamide
SMILESCc1ccc(NC(=O)CSc2ncc(CO)n2CC(N)=O)c(C)c1
InChIInChI=1S/C16H20N4O3S/c1-10-3-4-13(11(2)5-10)19-15(23)9-24-16-18-6-12(8-21)20(16)7-14(17)22/h3-6,21H,7-9H2,1-2H3,(H2,17,22)(H,19,23)
InChIKeyITAFEQYQMZQXMD-UHFFFAOYSA-N
XLogP1.21
TPSA110.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-cyclopentyl-2-[2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]acetamide
CID 18571099
2-[2-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]acetamide
CID 18571164
N-(2,5-dimethylphenyl)-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylacetamide
CID 66151271
2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dimethylphenyl)acetamide
CID 724543
2-[5-(hydroxymethyl)-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylimidazol-1-yl]acetamide
CID 18571160
2-[5-(hydroxymethyl)-2-[2-(3-nitroanilino)-2-oxoethyl]sulfanylimidazol-1-yl]acetamide
CID 41342292
2-[5-(hydroxymethyl)-2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanylimidazol-1-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 41342347
2-[2-[(2,5-dimethylphenyl)methylsulfanyl]-5-(hydroxymethyl)imidazol-1-yl]-N-methylacetamide
CID 18570891
2-[2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 27505247
N-(2,4-dimethylphenyl)-2-[(5-methyl-2-oxo-1H-pyrimidin-6-yl)sulfanyl]acetamide
CID 30595610
N-(2,4-dimethylphenyl)-2-(4-methylphenyl)sulfanylacetamide
CID 734052
N-(2,4-dimethylphenyl)-2-[[5-(4-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1076945

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]acetamide?
The IUPAC name of 2-[2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]acetamide (CID 27486670) is 2-[2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]acetamide.
What is the SMILES notation for 2-[2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]acetamide?
The canonical SMILES for 2-[2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]acetamide is Cc1ccc(NC(=O)CSc2ncc(CO)n2CC(N)=O)c(C)c1.
What is the InChIKey of 2-[2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]acetamide?
The InChIKey is ITAFEQYQMZQXMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3S/c1-10-3-4-13(11(2)5-10)19-15(23)9-24-16-18-6-12(8-21)20(16)7-14(17)22/h3-6,21H,7-9H2,1-2H3,(H2,17,22)(H,19,23).
What are the key properties of 2-[2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]acetamide?
2-[2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]acetamide has a molecular weight of 348.43 g/mol, XLogP of 1.21, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]acetamide is sourced from PubChem (CID 27486670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).