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

• ChemBase ID: 62621
• Molecular Formular: C10H13BrN2OS
• Molecular Mass: 289.19202
• Monoisotopic Mass: 287.99319605
• SMILES: c1(sc(cn1)Br)C1CN(C(=O)C)CCC1
• Canonical SMILES: CC(=O)N1CCCC(C1)c1ncc(s1)Br
• InChI: InChI=1S/C10H13BrN2OS/c1-7(14)13-4-2-3-8(6-13)10-12-5-9(11)15-10/h5,8H,2-4,6H2,1H3
• InChIKey: IAGGAZGNYGELHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19691535
• PubChem SID: 162028360
• PubChem CID: 66509848

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5592515
• LogD (pH = 7.4): 1.5592792
• Log P: 1.5592796
• Molar Refractivity: 62.3333 cm^3
• Polarizability: 24.461233 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