(5S)-2-(cyclooctylamino)-5-methyl-5-propyl-4,5-dihydro-1,3-thiazol-4-one

• ChemBase ID: 5499
• Molecular Formular: C15H26N2OS
• Molecular Mass: 282.44474
• Monoisotopic Mass: 282.17658446
• SMILES: C1(=NC(=O)[C@@](CCC)(C)S1)NC1CCCCCCC1
• Canonical SMILES: CCC[C@]1(C)SC(=NC1=O)NC1CCCCCCC1
• InChI: InChI=1S/C15H26N2OS/c1-3-11-15(2)13(18)17-14(19-15)16-12-9-7-5-4-6-8-10-12/h12H,3-11H2,1-2H3,(H,16,17,18)/t15-/m0/s1
• InChIKey: SBTHYUAUBLEDJY-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5S)-2-(cyclooctylamino)-5-methyl-5-propyl-4,5-dihydro-1,3-thiazol-4-one
• IUPAC Traditional name: (5S)-2-(cyclooctylamino)-5-methyl-5-propyl-1,3-thiazol-4-one
• Synonyms: (5S)-2-(cyclooctylamino)-5-methyl-5-propyl-1,3-thiazol-4(5H)-one

Database IDs

• PubChem SID: 160968927; 99444337
• PubChem CID: 24866443

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.2745986
• LogD (pH = 7.4): 4.274599
• Log P: 4.274599
• Molar Refractivity: 80.8418 cm^3
• Polarizability: 31.92561 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 4.63
• LOG S: -4.02
• Solubility (Water): 2.72e-02 g/l

DETAILS

DrugBank - DB07866

Drug information: experimental