4-ethoxy-2-(piperidin-1-yl)-1,3-thiazole-5-carbaldehyde

• ChemBase ID: 19306
• Molecular Formular: C11H16N2O2S
• Molecular Mass: 240.32194
• Monoisotopic Mass: 240.09324876
• SMILES: n1c(sc(c1OCC)C=O)N1CCCCC1
• Canonical SMILES: CCOc1nc(sc1C=O)N1CCCCC1
• InChI: InChI=1S/C11H16N2O2S/c1-2-15-10-9(8-14)16-11(12-10)13-6-4-3-5-7-13/h8H,2-7H2,1H3
• InChIKey: JSGYUBJDIXJKEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethoxy-2-(piperidin-1-yl)-1,3-thiazole-5-carbaldehyde
• IUPAC Traditional name: 4-ethoxy-2-(piperidin-1-yl)-1,3-thiazole-5-carbaldehyde
• Synonyms: 4-Ethoxy-2-piperidin-1-yl-thiazole-5-carbaldehyde

Database IDs

• MDL Number: MFCD08687758
• PubChem SID: 160982613
• PubChem CID: 18525383

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9132345
• LogD (pH = 7.4): 2.9132345
• Log P: 2.9132345
• Molar Refractivity: 65.2037 cm^3
• Polarizability: 24.039442 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false