4-(5-bromo-4-methyl-1,3-thiazol-2-yl)-1-(propan-2-yl)piperidine

• ChemBase ID: 62110
• Molecular Formular: C12H19BrN2S
• Molecular Mass: 303.26166
• Monoisotopic Mass: 302.04523162
• SMILES: s1c(nc(c1Br)C)C1CCN(CC1)C(C)C
• Canonical SMILES: CC(N1CCC(CC1)c1nc(c(s1)Br)C)C
• InChI: InChI=1S/C12H19BrN2S/c1-8(2)15-6-4-10(5-7-15)12-14-9(3)11(13)16-12/h8,10H,4-7H2,1-3H3
• InChIKey: FZQTUJIJNLAQSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-bromo-4-methyl-1,3-thiazol-2-yl)-1-(propan-2-yl)piperidine
• IUPAC Traditional name: 4-(5-bromo-4-methyl-1,3-thiazol-2-yl)-1-isopropylpiperidine
• Synonyms: 4-(5-Bromo-4-methyl-thiazol-2-yl)-1-isopropyl-piperidine

Database IDs

• MDL Number: MFCD16621967
• PubChem SID: 162027849
• PubChem CID: 66509612

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.06647511
• LogD (pH = 7.4): 1.776234
• Log P: 3.0812309
• Molar Refractivity: 71.975 cm^3
• Polarizability: 28.137514 Å^3
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false