[1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxylate

C20H19FN2O3S2 — CID 46544820

IUPAC[1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxylate
SMILESCc1nc(-c2ccsc2)sc1C(=O)OC(C)C(=O)NC(C)c1ccc(F)cc1
InChIInChI=1S/C20H19FN2O3S2/c1-11(14-4-6-16(21)7-5-14)22-18(24)13(3)26-20(25)17-12(2)23-19(28-17)15-8-9-27-10-15/h4-11,13H,1-3H3,(H,22,24)
InChIKeyAWZXVHMXMSANCA-UHFFFAOYSA-N
MW418.52 g/mol
LogP4.74
Rot. Bonds6

About [1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxylate

[1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxylate (PubChem CID 46544820) has the molecular formula C20H19FN2O3S2 and a molecular weight of 418.52 g/mol. Its IUPAC name is [1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name[1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxylate
PubChem CID46544820
Molecular FormulaC20H19FN2O3S2
Molecular Weight418.52 g/mol
Exact Mass418.08
IUPAC Name[1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxylate
SMILESCc1nc(-c2ccsc2)sc1C(=O)OC(C)C(=O)NC(C)c1ccc(F)cc1
InChIInChI=1S/C20H19FN2O3S2/c1-11(14-4-6-16(21)7-5-14)22-18(24)13(3)26-20(25)17-12(2)23-19(28-17)15-8-9-27-10-15/h4-11,13H,1-3H3,(H,22,24)
InChIKeyAWZXVHMXMSANCA-UHFFFAOYSA-N
XLogP4.74
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(2-methylanilino)-1-oxopropan-2-yl] 4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxylate
CID 46660296
[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 9383883
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 8513840
[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxylate
CID 42885902
[1-(N-methylanilino)-1-oxopropan-2-yl] 4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxylate
CID 55427977
[(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 9383871
[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 9383889
1-(4-fluorophenyl)-3-[(4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carbonyl)amino]thiourea
CID 9085390
[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxylate
CID 46660459
[1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxylate
CID 55427801
N-[(1R)-1-(4-fluorophenyl)ethyl]-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetamide
CID 40819824
[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 8513779

Frequently Asked Questions

What is the IUPAC name of [1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxylate?
The IUPAC name of [1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxylate (CID 46544820) is [1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for [1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxylate?
The canonical SMILES for [1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxylate is Cc1nc(-c2ccsc2)sc1C(=O)OC(C)C(=O)NC(C)c1ccc(F)cc1.
What is the InChIKey of [1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxylate?
The InChIKey is AWZXVHMXMSANCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN2O3S2/c1-11(14-4-6-16(21)7-5-14)22-18(24)13(3)26-20(25)17-12(2)23-19(28-17)15-8-9-27-10-15/h4-11,13H,1-3H3,(H,22,24).
What are the key properties of [1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxylate?
[1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxylate has a molecular weight of 418.52 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 46544820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).