1-[4-(5-bromo-4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]ethan-1-one

• ChemBase ID: 62622
• Molecular Formular: C11H15BrN2OS
• Molecular Mass: 303.2186
• Monoisotopic Mass: 302.00884611
• SMILES: s1c(nc(c1Br)C)C1CCN(C(=O)C)CC1
• Canonical SMILES: CC(=O)N1CCC(CC1)c1nc(c(s1)Br)C
• InChI: InChI=1S/C11H15BrN2OS/c1-7-10(12)16-11(13-7)9-3-5-14(6-4-9)8(2)15/h9H,3-6H2,1-2H3
• InChIKey: XUDPEISMTCDISW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(5-bromo-4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 1-[4-(5-bromo-4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]ethanone
• Synonyms: 1-[4-(5-Bromo-4-methyl-thiazol-2-yl)-piperidin-1-yl]-ethanone

Database IDs

• MDL Number: MFCD16621974
• PubChem SID: 162028361
• PubChem CID: 66509619

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5347186
• LogD (pH = 7.4): 1.534742
• Log P: 1.5347422
• Molar Refractivity: 67.0788 cm^3
• Polarizability: 26.19393 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false