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

• ChemBase ID: 62109
• Molecular Formular: C12H19BrN2S
• Molecular Mass: 303.26166
• Monoisotopic Mass: 302.04523162
• SMILES: c1(sc(c(n1)C)Br)C1CN(C(C)C)CCC1
• Canonical SMILES: CC(N1CCCC(C1)c1nc(c(s1)Br)C)C
• InChI: InChI=1S/C12H19BrN2S/c1-8(2)15-6-4-5-10(7-15)12-14-9(3)11(13)16-12/h8,10H,4-7H2,1-3H3
• InChIKey: LLFMEULNCOIKMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16621966
• PubChem SID: 162027848
• PubChem CID: 66509611

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.213587
• LogD (pH = 7.4): 2.8640888
• Log P: 3.2371383
• Molar Refractivity: 71.821 cm^3
• Polarizability: 28.137638 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