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

• ChemBase ID: 231195
• Molecular Formular: C13H14N2OS2
• Molecular Mass: 278.39306
• Monoisotopic Mass: 278.05475508
• SMILES: n1c(sc(c1c1sccc1)C=O)N1CCCCC1
• Canonical SMILES: O=Cc1sc(nc1c1cccs1)N1CCCCC1
• InChI: InChI=1S/C13H14N2OS2/c16-9-11-12(10-5-4-8-17-10)14-13(18-11)15-6-2-1-3-7-15/h4-5,8-9H,1-3,6-7H2
• InChIKey: WYNISQYKXXYJSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03988529
• PubChem SID: 164287105
• PubChem CID: 2434802

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.9298604
• LogD (pH = 7.4): 3.929864
• Log P: 3.9298642
• Molar Refractivity: 75.3325 cm^3
• Polarizability: 29.250616 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117 - 119°C
• Hydrophobicity(logP): 4.315

Product Information

• Purity: 95%