[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 1,5-dimethylpyrazole-4-carboxylate

C20H22N4O3S — CID 35840320

IUPAC[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 1,5-dimethylpyrazole-4-carboxylate
SMILESCCc1ccc(N(C(C)=O)c2nc(COC(=O)c3cnn(C)c3C)cs2)cc1
InChIInChI=1S/C20H22N4O3S/c1-5-15-6-8-17(9-7-15)24(14(3)25)20-22-16(12-28-20)11-27-19(26)18-10-21-23(4)13(18)2/h6-10,12H,5,11H2,1-4H3
InChIKeyJDCYNRZPNWCADI-UHFFFAOYSA-N
MW398.49 g/mol
LogP3.79
Rot. Bonds6

About [2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 1,5-dimethylpyrazole-4-carboxylate

[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 1,5-dimethylpyrazole-4-carboxylate (PubChem CID 35840320) has the molecular formula C20H22N4O3S and a molecular weight of 398.49 g/mol. Its IUPAC name is [2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 1,5-dimethylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 1,5-dimethylpyrazole-4-carboxylate
PubChem CID35840320
Molecular FormulaC20H22N4O3S
Molecular Weight398.49 g/mol
Exact Mass398.14
IUPAC Name[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 1,5-dimethylpyrazole-4-carboxylate
SMILESCCc1ccc(N(C(C)=O)c2nc(COC(=O)c3cnn(C)c3C)cs2)cc1
InChIInChI=1S/C20H22N4O3S/c1-5-15-6-8-17(9-7-15)24(14(3)25)20-22-16(12-28-20)11-27-19(26)18-10-21-23(4)13(18)2/h6-10,12H,5,11H2,1-4H3
InChIKeyJDCYNRZPNWCADI-UHFFFAOYSA-N
XLogP3.79
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 1,5-dimethylpyrazole-4-carboxylate?
The IUPAC name of [2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 1,5-dimethylpyrazole-4-carboxylate (CID 35840320) is [2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 1,5-dimethylpyrazole-4-carboxylate.
What is the SMILES notation for [2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 1,5-dimethylpyrazole-4-carboxylate?
The canonical SMILES for [2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 1,5-dimethylpyrazole-4-carboxylate is CCc1ccc(N(C(C)=O)c2nc(COC(=O)c3cnn(C)c3C)cs2)cc1.
What is the InChIKey of [2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 1,5-dimethylpyrazole-4-carboxylate?
The InChIKey is JDCYNRZPNWCADI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S/c1-5-15-6-8-17(9-7-15)24(14(3)25)20-22-16(12-28-20)11-27-19(26)18-10-21-23(4)13(18)2/h6-10,12H,5,11H2,1-4H3.
What are the key properties of [2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 1,5-dimethylpyrazole-4-carboxylate?
[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 1,5-dimethylpyrazole-4-carboxylate has a molecular weight of 398.49 g/mol, XLogP of 3.79, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 1,5-dimethylpyrazole-4-carboxylate is sourced from PubChem (CID 35840320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).