ethyl 2-(4-acetylsulfanylpiperidin-1-yl)-1,3-thiazole-4-carboxylate

C13H18N2O3S2 — CID 22242921

IUPACethyl 2-(4-acetylsulfanylpiperidin-1-yl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(N2CCC(SC(C)=O)CC2)n1
InChIInChI=1S/C13H18N2O3S2/c1-3-18-12(17)11-8-19-13(14-11)15-6-4-10(5-7-15)20-9(2)16/h8,10H,3-7H2,1-2H3
InChIKeyITKXJNFHVWGYPD-UHFFFAOYSA-N
MW314.43 g/mol
LogP2.57
Rot. Bonds4

About ethyl 2-(4-acetylsulfanylpiperidin-1-yl)-1,3-thiazole-4-carboxylate

ethyl 2-(4-acetylsulfanylpiperidin-1-yl)-1,3-thiazole-4-carboxylate (PubChem CID 22242921) has the molecular formula C13H18N2O3S2 and a molecular weight of 314.43 g/mol. Its IUPAC name is ethyl 2-(4-acetylsulfanylpiperidin-1-yl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-acetylsulfanylpiperidin-1-yl)-1,3-thiazole-4-carboxylate
PubChem CID22242921
Molecular FormulaC13H18N2O3S2
Molecular Weight314.43 g/mol
Exact Mass314.08
IUPAC Nameethyl 2-(4-acetylsulfanylpiperidin-1-yl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(N2CCC(SC(C)=O)CC2)n1
InChIInChI=1S/C13H18N2O3S2/c1-3-18-12(17)11-8-19-13(14-11)15-6-4-10(5-7-15)20-9(2)16/h8,10H,3-7H2,1-2H3
InChIKeyITKXJNFHVWGYPD-UHFFFAOYSA-N
XLogP2.57
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-acetylsulfanylpiperidin-1-yl)-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-(4-acetylsulfanylpiperidin-1-yl)-1,3-thiazole-4-carboxylate (CID 22242921) is ethyl 2-(4-acetylsulfanylpiperidin-1-yl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-(4-acetylsulfanylpiperidin-1-yl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-(4-acetylsulfanylpiperidin-1-yl)-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(N2CCC(SC(C)=O)CC2)n1.
What is the InChIKey of ethyl 2-(4-acetylsulfanylpiperidin-1-yl)-1,3-thiazole-4-carboxylate?
The InChIKey is ITKXJNFHVWGYPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S2/c1-3-18-12(17)11-8-19-13(14-11)15-6-4-10(5-7-15)20-9(2)16/h8,10H,3-7H2,1-2H3.
What are the key properties of ethyl 2-(4-acetylsulfanylpiperidin-1-yl)-1,3-thiazole-4-carboxylate?
ethyl 2-(4-acetylsulfanylpiperidin-1-yl)-1,3-thiazole-4-carboxylate has a molecular weight of 314.43 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-acetylsulfanylpiperidin-1-yl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 22242921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).