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

C18H19FN4O4S — CID 16575470

IUPAC[1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate
SMILESCSc1ncc(C(=O)OC(C)C(=O)NC(=O)NC2CC2)n1-c1ccc(F)cc1
InChIInChI=1S/C18H19FN4O4S/c1-10(15(24)22-17(26)21-12-5-6-12)27-16(25)14-9-20-18(28-2)23(14)13-7-3-11(19)4-8-13/h3-4,7-10,12H,5-6H2,1-2H3,(H2,21,22,24,26)
InChIKeyOEAFAHVNRYKJKM-UHFFFAOYSA-N
MW406.44 g/mol
LogP2.27
Rot. Bonds6

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

[1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate (PubChem CID 16575470) has the molecular formula C18H19FN4O4S and a molecular weight of 406.44 g/mol. Its IUPAC name is [1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate.

Molecular Properties

Compound Name[1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate
PubChem CID16575470
Molecular FormulaC18H19FN4O4S
Molecular Weight406.44 g/mol
Exact Mass406.11
IUPAC Name[1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate
SMILESCSc1ncc(C(=O)OC(C)C(=O)NC(=O)NC2CC2)n1-c1ccc(F)cc1
InChIInChI=1S/C18H19FN4O4S/c1-10(15(24)22-17(26)21-12-5-6-12)27-16(25)14-9-20-18(28-2)23(14)13-7-3-11(19)4-8-13/h3-4,7-10,12H,5-6H2,1-2H3,(H2,21,22,24,26)
InChIKeyOEAFAHVNRYKJKM-UHFFFAOYSA-N
XLogP2.27
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate
CID 18085251
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate
CID 42984760
3-(4-fluorophenyl)-N-(1-methylpiperidin-4-yl)-2-methylsulfanylimidazole-4-carboxamide
CID 78809507
3-(4-fluorophenyl)-2-methylsulfanyl-N-propan-2-ylimidazole-4-carboxamide
CID 18124051
N-cyclopropyl-2-[4-[3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carbonyl]piperazin-1-yl]acetamide
CID 24642712
[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate
CID 42985150
[(2R)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 9383903
3-(4-fluorophenyl)-N-[1-(furan-3-carbonyl)piperidin-4-yl]-2-methylsulfanylimidazole-4-carboxamide
CID 38199545
(2R)-N-(cyclohexylcarbamoyl)-2-(4-fluorophenoxy)propanamide
CID 7817937
[1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoate
CID 55458713
[(2S)-1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 1,5-dimethylpyrazole-4-carboxylate
CID 30179086
[(2S)-1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate
CID 25334684

Frequently Asked Questions

What is the IUPAC name of [1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate?
The IUPAC name of [1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate (CID 16575470) is [1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate.
What is the SMILES notation for [1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate?
The canonical SMILES for [1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate is CSc1ncc(C(=O)OC(C)C(=O)NC(=O)NC2CC2)n1-c1ccc(F)cc1.
What is the InChIKey of [1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate?
The InChIKey is OEAFAHVNRYKJKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN4O4S/c1-10(15(24)22-17(26)21-12-5-6-12)27-16(25)14-9-20-18(28-2)23(14)13-7-3-11(19)4-8-13/h3-4,7-10,12H,5-6H2,1-2H3,(H2,21,22,24,26).
What are the key properties of [1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate?
[1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate has a molecular weight of 406.44 g/mol, XLogP of 2.27, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate is sourced from PubChem (CID 16575470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).