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

• ChemBase ID: 62073
• Molecular Formular: C11H15BrN2OS
• Molecular Mass: 303.2186
• Monoisotopic Mass: 302.00884611
• SMILES: c1(sc(c(n1)C)Br)C1CN(C(=O)C)CCC1
• Canonical SMILES: CC(=O)N1CCCC(C1)c1nc(c(s1)Br)C
• InChI: InChI=1S/C11H15BrN2OS/c1-7-10(12)16-11(13-7)9-4-3-5-14(6-9)8(2)15/h9H,3-6H2,1-2H3
• InChIKey: OQBAZJWBMIPVNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16621973
• PubChem SID: 162027812
• PubChem CID: 66509618

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6906275
• LogD (pH = 7.4): 1.6906494
• Log P: 1.6906497
• Molar Refractivity: 66.9248 cm^3
• Polarizability: 26.193943 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