[2-(2-methylpropylamino)-2-oxoethyl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate

C17H20FN3O3S — CID 18085299

IUPAC[2-(2-methylpropylamino)-2-oxoethyl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate
SMILESCSc1ncc(C(=O)OCC(=O)NCC(C)C)n1-c1ccc(F)cc1
InChIInChI=1S/C17H20FN3O3S/c1-11(2)8-19-15(22)10-24-16(23)14-9-20-17(25-3)21(14)13-6-4-12(18)5-7-13/h4-7,9,11H,8,10H2,1-3H3,(H,19,22)
InChIKeyGILUTUJMTMBZDT-UHFFFAOYSA-N
MW365.43 g/mol
LogP2.66
Rot. Bonds7

About [2-(2-methylpropylamino)-2-oxoethyl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate

[2-(2-methylpropylamino)-2-oxoethyl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate (PubChem CID 18085299) has the molecular formula C17H20FN3O3S and a molecular weight of 365.43 g/mol. Its IUPAC name is [2-(2-methylpropylamino)-2-oxoethyl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate.

Molecular Properties

Compound Name[2-(2-methylpropylamino)-2-oxoethyl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate
PubChem CID18085299
Molecular FormulaC17H20FN3O3S
Molecular Weight365.43 g/mol
Exact Mass365.12
IUPAC Name[2-(2-methylpropylamino)-2-oxoethyl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate
SMILESCSc1ncc(C(=O)OCC(=O)NCC(C)C)n1-c1ccc(F)cc1
InChIInChI=1S/C17H20FN3O3S/c1-11(2)8-19-15(22)10-24-16(23)14-9-20-17(25-3)21(14)13-6-4-12(18)5-7-13/h4-7,9,11H,8,10H2,1-3H3,(H,19,22)
InChIKeyGILUTUJMTMBZDT-UHFFFAOYSA-N
XLogP2.66
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate
CID 55310184
(2-amino-2-oxoethyl) 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate
CID 18085557
3-(4-fluorophenyl)-2-methylsulfanyl-N-propan-2-ylimidazole-4-carboxamide
CID 18124051
3-(4-fluorophenyl)-N'-(3-methylbutanoyl)-2-methylsulfanylimidazole-4-carbohydrazide
CID 24644526
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate
CID 42986162
[2-[2-(4-methylphenoxy)anilino]-2-oxoethyl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate
CID 16577905
[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate
CID 42984762
[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate
CID 18085251
3-(4-fluorophenyl)-2-methylsulfanyl-N-[2-oxo-2-(propylamino)ethyl]imidazole-4-carboxamide
CID 24642187
[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate
CID 16580243
2-(2-fluorophenoxy)ethyl 2-methylsulfanyl-3-phenylimidazole-4-carboxylate
CID 29486807
N-ethyl-3-(4-fluorophenyl)-N-(2-hydroxyethyl)-2-methylsulfanylimidazole-4-carboxamide
CID 78796401

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylpropylamino)-2-oxoethyl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate?
The IUPAC name of [2-(2-methylpropylamino)-2-oxoethyl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate (CID 18085299) is [2-(2-methylpropylamino)-2-oxoethyl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate.
What is the SMILES notation for [2-(2-methylpropylamino)-2-oxoethyl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate?
The canonical SMILES for [2-(2-methylpropylamino)-2-oxoethyl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate is CSc1ncc(C(=O)OCC(=O)NCC(C)C)n1-c1ccc(F)cc1.
What is the InChIKey of [2-(2-methylpropylamino)-2-oxoethyl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate?
The InChIKey is GILUTUJMTMBZDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O3S/c1-11(2)8-19-15(22)10-24-16(23)14-9-20-17(25-3)21(14)13-6-4-12(18)5-7-13/h4-7,9,11H,8,10H2,1-3H3,(H,19,22).
What are the key properties of [2-(2-methylpropylamino)-2-oxoethyl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate?
[2-(2-methylpropylamino)-2-oxoethyl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate has a molecular weight of 365.43 g/mol, XLogP of 2.66, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylpropylamino)-2-oxoethyl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate is sourced from PubChem (CID 18085299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).