2-(3-ethoxypiperidin-1-yl)-4-methyl-1,3-thiazole-5-carbaldehyde

C12H18N2O2S — CID 55112644

IUPAC2-(3-ethoxypiperidin-1-yl)-4-methyl-1,3-thiazole-5-carbaldehyde
SMILESCCOC1CCCN(c2nc(C)c(C=O)s2)C1
InChIInChI=1S/C12H18N2O2S/c1-3-16-10-5-4-6-14(7-10)12-13-9(2)11(8-15)17-12/h8,10H,3-7H2,1-2H3
InChIKeyVXFWULPHXLVBOM-UHFFFAOYSA-N
MW254.35 g/mol
LogP2.27
Rot. Bonds4

About 2-(3-ethoxypiperidin-1-yl)-4-methyl-1,3-thiazole-5-carbaldehyde

2-(3-ethoxypiperidin-1-yl)-4-methyl-1,3-thiazole-5-carbaldehyde (PubChem CID 55112644) has the molecular formula C12H18N2O2S and a molecular weight of 254.35 g/mol. Its IUPAC name is 2-(3-ethoxypiperidin-1-yl)-4-methyl-1,3-thiazole-5-carbaldehyde.

Molecular Properties

Compound Name2-(3-ethoxypiperidin-1-yl)-4-methyl-1,3-thiazole-5-carbaldehyde
PubChem CID55112644
Molecular FormulaC12H18N2O2S
Molecular Weight254.35 g/mol
Exact Mass254.11
IUPAC Name2-(3-ethoxypiperidin-1-yl)-4-methyl-1,3-thiazole-5-carbaldehyde
SMILESCCOC1CCCN(c2nc(C)c(C=O)s2)C1
InChIInChI=1S/C12H18N2O2S/c1-3-16-10-5-4-6-14(7-10)12-13-9(2)11(8-15)17-12/h8,10H,3-7H2,1-2H3
InChIKeyVXFWULPHXLVBOM-UHFFFAOYSA-N
XLogP2.27
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-ethoxypiperidin-1-yl)-4-methyl-1,3-thiazole-5-carbaldehyde?
The IUPAC name of 2-(3-ethoxypiperidin-1-yl)-4-methyl-1,3-thiazole-5-carbaldehyde (CID 55112644) is 2-(3-ethoxypiperidin-1-yl)-4-methyl-1,3-thiazole-5-carbaldehyde.
What is the SMILES notation for 2-(3-ethoxypiperidin-1-yl)-4-methyl-1,3-thiazole-5-carbaldehyde?
The canonical SMILES for 2-(3-ethoxypiperidin-1-yl)-4-methyl-1,3-thiazole-5-carbaldehyde is CCOC1CCCN(c2nc(C)c(C=O)s2)C1.
What is the InChIKey of 2-(3-ethoxypiperidin-1-yl)-4-methyl-1,3-thiazole-5-carbaldehyde?
The InChIKey is VXFWULPHXLVBOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S/c1-3-16-10-5-4-6-14(7-10)12-13-9(2)11(8-15)17-12/h8,10H,3-7H2,1-2H3.
What are the key properties of 2-(3-ethoxypiperidin-1-yl)-4-methyl-1,3-thiazole-5-carbaldehyde?
2-(3-ethoxypiperidin-1-yl)-4-methyl-1,3-thiazole-5-carbaldehyde has a molecular weight of 254.35 g/mol, XLogP of 2.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethoxypiperidin-1-yl)-4-methyl-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 55112644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).