2-[5-(2-acetamido-4-pyridinyl)-4-(4-fluorophenyl)-1-methylimidazol-2-yl]sulfanyl-N,N-dimethylacetamide

C21H22FN5O2S — CID 118725887

IUPAC2-[5-(2-acetamido-4-pyridinyl)-4-(4-fluorophenyl)-1-methylimidazol-2-yl]sulfanyl-N,N-dimethylacetamide
SMILESCC(=O)Nc1cc(-c2c(-c3ccc(F)cc3)nc(SCC(=O)N(C)C)n2C)ccn1
InChIInChI=1S/C21H22FN5O2S/c1-13(28)24-17-11-15(9-10-23-17)20-19(14-5-7-16(22)8-6-14)25-21(27(20)4)30-12-18(29)26(2)3/h5-11H,12H2,1-4H3,(H,23,24,28)
InChIKeyOUELWBJKGPHPKY-UHFFFAOYSA-N
MW427.51 g/mol
LogP3.43
Rot. Bonds6

About 2-[5-(2-acetamido-4-pyridinyl)-4-(4-fluorophenyl)-1-methylimidazol-2-yl]sulfanyl-N,N-dimethylacetamide

2-[5-(2-acetamido-4-pyridinyl)-4-(4-fluorophenyl)-1-methylimidazol-2-yl]sulfanyl-N,N-dimethylacetamide (PubChem CID 118725887) has the molecular formula C21H22FN5O2S and a molecular weight of 427.51 g/mol. Its IUPAC name is 2-[5-(2-acetamido-4-pyridinyl)-4-(4-fluorophenyl)-1-methylimidazol-2-yl]sulfanyl-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[5-(2-acetamido-4-pyridinyl)-4-(4-fluorophenyl)-1-methylimidazol-2-yl]sulfanyl-N,N-dimethylacetamide
PubChem CID118725887
Molecular FormulaC21H22FN5O2S
Molecular Weight427.51 g/mol
Exact Mass427.15
IUPAC Name2-[5-(2-acetamido-4-pyridinyl)-4-(4-fluorophenyl)-1-methylimidazol-2-yl]sulfanyl-N,N-dimethylacetamide
SMILESCC(=O)Nc1cc(-c2c(-c3ccc(F)cc3)nc(SCC(=O)N(C)C)n2C)ccn1
InChIInChI=1S/C21H22FN5O2S/c1-13(28)24-17-11-15(9-10-23-17)20-19(14-5-7-16(22)8-6-14)25-21(27(20)4)30-12-18(29)26(2)3/h5-11H,12H2,1-4H3,(H,23,24,28)
InChIKeyOUELWBJKGPHPKY-UHFFFAOYSA-N
XLogP3.43
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-acetamido-4-pyridinyl)-4-(4-fluorophenyl)-1-methylimidazol-2-yl]sulfanyl-N,N-dimethylacetamide?
The IUPAC name of 2-[5-(2-acetamido-4-pyridinyl)-4-(4-fluorophenyl)-1-methylimidazol-2-yl]sulfanyl-N,N-dimethylacetamide (CID 118725887) is 2-[5-(2-acetamido-4-pyridinyl)-4-(4-fluorophenyl)-1-methylimidazol-2-yl]sulfanyl-N,N-dimethylacetamide.
What is the SMILES notation for 2-[5-(2-acetamido-4-pyridinyl)-4-(4-fluorophenyl)-1-methylimidazol-2-yl]sulfanyl-N,N-dimethylacetamide?
The canonical SMILES for 2-[5-(2-acetamido-4-pyridinyl)-4-(4-fluorophenyl)-1-methylimidazol-2-yl]sulfanyl-N,N-dimethylacetamide is CC(=O)Nc1cc(-c2c(-c3ccc(F)cc3)nc(SCC(=O)N(C)C)n2C)ccn1.
What is the InChIKey of 2-[5-(2-acetamido-4-pyridinyl)-4-(4-fluorophenyl)-1-methylimidazol-2-yl]sulfanyl-N,N-dimethylacetamide?
The InChIKey is OUELWBJKGPHPKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O2S/c1-13(28)24-17-11-15(9-10-23-17)20-19(14-5-7-16(22)8-6-14)25-21(27(20)4)30-12-18(29)26(2)3/h5-11H,12H2,1-4H3,(H,23,24,28).
What are the key properties of 2-[5-(2-acetamido-4-pyridinyl)-4-(4-fluorophenyl)-1-methylimidazol-2-yl]sulfanyl-N,N-dimethylacetamide?
2-[5-(2-acetamido-4-pyridinyl)-4-(4-fluorophenyl)-1-methylimidazol-2-yl]sulfanyl-N,N-dimethylacetamide has a molecular weight of 427.51 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-acetamido-4-pyridinyl)-4-(4-fluorophenyl)-1-methylimidazol-2-yl]sulfanyl-N,N-dimethylacetamide is sourced from PubChem (CID 118725887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).