8-methyl-8-pentyl-hexahydro-2H-[1,3]thiazolo[3,2-a]piperazin-3-one hydrochloride

• ChemBase ID: 180957
• Molecular Formular: C12H23ClN2OS
• Molecular Mass: 278.84182
• Monoisotopic Mass: 278.12196205
• SMILES: N12C(SCC1=O)C(NCC2)(CCCCC)C.Cl
• Canonical SMILES: CCCCCC1(C)NCCN2C1SCC2=O.Cl
• InChI: InChI=1S/C12H22N2OS.ClH/c1-3-4-5-6-12(2)11-14(8-7-13-12)10(15)9-16-11;/h11,13H,3-9H2,1-2H3;1H
• InChIKey: DGPHYEYEHCVQNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methyl-8-pentyl-hexahydro-2H-[1,3]thiazolo[3,2-a]piperazin-3-one hydrochloride
• IUPAC Traditional name: 8-methyl-8-pentyl-tetrahydro-2H-[1,3]thiazolo[3,2-a]piperazin-3-one hydrochloride

Database IDs

• PubChem SID: 164236867
• PubChem CID: 2862970

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.34827754
• LogD (pH = 7.4): 1.3401532
• Log P: 1.8144045
• Molar Refractivity: 67.8885 cm^3
• Polarizability: 27.179195 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds