methyl 5-(furan-2-carbonyl)-2-(piperidin-1-yl)-1,3-thiazole-4-carboxylate

• ChemBase ID: 115385
• Molecular Formular: C15H16N2O4S
• Molecular Mass: 320.36354
• Monoisotopic Mass: 320.083078
• SMILES: c1(c(nc(s1)N1CCCCC1)C(=O)OC)C(=O)c1occc1
• Canonical SMILES: COC(=O)c1nc(sc1C(=O)c1ccco1)N1CCCCC1
• InChI: InChI=1S/C15H16N2O4S/c1-20-14(19)11-13(12(18)10-6-5-9-21-10)22-15(16-11)17-7-3-2-4-8-17/h5-6,9H,2-4,7-8H2,1H3
• InChIKey: CFPNHNXVRIXSBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(furan-2-carbonyl)-2-(piperidin-1-yl)-1,3-thiazole-4-carboxylate
• IUPAC Traditional name: methyl 5-(furan-2-carbonyl)-2-(piperidin-1-yl)-1,3-thiazole-4-carboxylate
• Synonyms: methyl 5-(2-furoyl)-2-piperidin-1-yl-1,3-thiazole-4-carboxylate

Database IDs

• MDL Number: MFCD16652876
• PubChem SID: 162100271
• PubChem CID: 33677095

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.1160648
• LogD (pH = 7.4): 3.116065
• Log P: 3.116065
• Molar Refractivity: 81.7141 cm^3
• Polarizability: 30.808031 Å^3
• Polar Surface Area: 72.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.875

Product Information

• Purity: 95+%