[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate

C18H17FN4O3S — CID 55866842

IUPAC[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate
SMILESCn1cc(-c2nc(C(=O)OCC(=O)NCCc3ccc(F)cc3)cs2)cn1
InChIInChI=1S/C18H17FN4O3S/c1-23-9-13(8-21-23)17-22-15(11-27-17)18(25)26-10-16(24)20-7-6-12-2-4-14(19)5-3-12/h2-5,8-9,11H,6-7,10H2,1H3,(H,20,24)
InChIKeyUHUCODNCVYXVGQ-UHFFFAOYSA-N
MW388.42 g/mol
LogP2.20
Rot. Bonds7

About [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate

[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate (PubChem CID 55866842) has the molecular formula C18H17FN4O3S and a molecular weight of 388.42 g/mol. Its IUPAC name is [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate
PubChem CID55866842
Molecular FormulaC18H17FN4O3S
Molecular Weight388.42 g/mol
Exact Mass388.10
IUPAC Name[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate
SMILESCn1cc(-c2nc(C(=O)OCC(=O)NCCc3ccc(F)cc3)cs2)cn1
InChIInChI=1S/C18H17FN4O3S/c1-23-9-13(8-21-23)17-22-15(11-27-17)18(25)26-10-16(24)20-7-6-12-2-4-14(19)5-3-12/h2-5,8-9,11H,6-7,10H2,1H3,(H,20,24)
InChIKeyUHUCODNCVYXVGQ-UHFFFAOYSA-N
XLogP2.20
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-oxo-2-(propylamino)ethyl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 8824438
[2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate
CID 55994062
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate
CID 8837954
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate
CID 55994834
[2-(3,4-difluorophenyl)-2-oxoethyl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate
CID 55994969
[(2S)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 8824527
[2-(methylcarbamoylamino)-2-oxoethyl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 8824461
[2-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate
CID 55995099
methyl 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 67325329
N-(2-hydroxyethyl)-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide
CID 78887275
hexyl 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate
CID 87044314
[2-(2-cyanoethylamino)-2-oxoethyl] 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate
CID 8838112

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate?
The IUPAC name of [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate (CID 55866842) is [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate is Cn1cc(-c2nc(C(=O)OCC(=O)NCCc3ccc(F)cc3)cs2)cn1.
What is the InChIKey of [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate?
The InChIKey is UHUCODNCVYXVGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4O3S/c1-23-9-13(8-21-23)17-22-15(11-27-17)18(25)26-10-16(24)20-7-6-12-2-4-14(19)5-3-12/h2-5,8-9,11H,6-7,10H2,1H3,(H,20,24).
What are the key properties of [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate?
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate has a molecular weight of 388.42 g/mol, XLogP of 2.20, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 55866842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).