[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate

C16H17FN4O4S — CID 18085251

IUPAC[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate
SMILESCNC(=O)NC(=O)C(C)OC(=O)c1cnc(SC)n1-c1ccc(F)cc1
InChIInChI=1S/C16H17FN4O4S/c1-9(13(22)20-15(24)18-2)25-14(23)12-8-19-16(26-3)21(12)11-6-4-10(17)5-7-11/h4-9H,1-3H3,(H2,18,20,22,24)
InChIKeyCVSRBYMZMZEVQZ-UHFFFAOYSA-N
MW380.40 g/mol
LogP1.73
Rot. Bonds5

About [1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate

[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate (PubChem CID 18085251) has the molecular formula C16H17FN4O4S and a molecular weight of 380.40 g/mol. Its IUPAC name is [1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate.

Molecular Properties

Compound Name[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate
PubChem CID18085251
Molecular FormulaC16H17FN4O4S
Molecular Weight380.40 g/mol
Exact Mass380.10
IUPAC Name[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate
SMILESCNC(=O)NC(=O)C(C)OC(=O)c1cnc(SC)n1-c1ccc(F)cc1
InChIInChI=1S/C16H17FN4O4S/c1-9(13(22)20-15(24)18-2)25-14(23)12-8-19-16(26-3)21(12)11-6-4-10(17)5-7-11/h4-9H,1-3H3,(H2,18,20,22,24)
InChIKeyCVSRBYMZMZEVQZ-UHFFFAOYSA-N
XLogP1.73
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate
CID 16575470
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate
CID 42984760
3-(4-fluorophenyl)-2-methylsulfanyl-N-propan-2-ylimidazole-4-carboxamide
CID 18124051
[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate
CID 42985150
[2-(2-methylpropylamino)-2-oxoethyl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate
CID 18085299
(2-amino-2-oxoethyl) 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate
CID 18085557
N-(4-acetamidophenyl)-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide
CID 34316971
[(2S)-1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate
CID 25334684
[2-(4-methoxyanilino)-2-oxo-1-phenylethyl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate
CID 16572309
[1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-methylsulfanyl-3-phenylimidazole-4-carboxylate
CID 43026676
(4-acetylphenyl) 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate
CID 16548538
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2,4-difluorobenzoate
CID 7951515

Frequently Asked Questions

What is the IUPAC name of [1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate?
The IUPAC name of [1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate (CID 18085251) is [1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate.
What is the SMILES notation for [1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate?
The canonical SMILES for [1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate is CNC(=O)NC(=O)C(C)OC(=O)c1cnc(SC)n1-c1ccc(F)cc1.
What is the InChIKey of [1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate?
The InChIKey is CVSRBYMZMZEVQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN4O4S/c1-9(13(22)20-15(24)18-2)25-14(23)12-8-19-16(26-3)21(12)11-6-4-10(17)5-7-11/h4-9H,1-3H3,(H2,18,20,22,24).
What are the key properties of [1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate?
[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate has a molecular weight of 380.40 g/mol, XLogP of 1.73, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate is sourced from PubChem (CID 18085251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).