[(1r,4r)-4-[5-(thiophen-2-yl)-1,3,4-oxadiazol-2-yl]cyclohexyl]methanamine hydrochloride

• ChemBase ID: 62304
• Molecular Formular: C13H18ClN3OS
• Molecular Mass: 299.81952
• Monoisotopic Mass: 299.08591089
• SMILES: c1(oc(nn1)[C@H]1CC[C@@H](CC1)CN)c1sccc1.Cl
• Canonical SMILES: NC[C@@H]1CC[C@H](CC1)c1nnc(o1)c1cccs1.Cl
• InChI: InChI=1S/C13H17N3OS.ClH/c14-8-9-3-5-10(6-4-9)12-15-16-13(17-12)11-2-1-7-18-11;/h1-2,7,9-10H,3-6,8,14H2;1H/t9-,10-
• InChIKey: ODDBCAQWZSGVLN-AWLKUTLJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1r,4r)-4-[5-(thiophen-2-yl)-1,3,4-oxadiazol-2-yl]cyclohexyl]methanamine hydrochloride
• IUPAC Traditional name: [(1r,4r)-4-[5-(thiophen-2-yl)-1,3,4-oxadiazol-2-yl]cyclohexyl]methanamine hydrochloride
• Synonyms: C-[4-(5-Thiophen-2-yl-[1,3,4]oxadiazol-2-yl)-cyclohexyl]-methylamine hydrochloride

Database IDs

• MDL Number: MFCD21605898
• PubChem SID: 162028043
• PubChem CID: 71298646

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.209706
• LogD (pH = 7.4): -0.7987842
• Log P: 1.8145832
• Molar Refractivity: 82.6758 cm^3
• Polarizability: 28.00794 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false