2-({5-[(1S)-1-aminoethyl]-1,3,4-oxadiazol-2-yl}sulfanyl)-N,N-diethylacetamide hydrochloride

• ChemBase ID: 122547
• Molecular Formular: C10H19ClN4O2S
• Molecular Mass: 294.80146
• Monoisotopic Mass: 294.09172455
• SMILES: c1(oc(nn1)SCC(=O)N(CC)CC)[C@@H](N)C.Cl
• Canonical SMILES: CCN(C(=O)CSc1nnc(o1)[C@@H](N)C)CC.Cl
• InChI: InChI=1S/C10H18N4O2S.ClH/c1-4-14(5-2)8(15)6-17-10-13-12-9(16-10)7(3)11;/h7H,4-6,11H2,1-3H3;1H/t7-;/m0./s1
• InChIKey: RIPVQBCDKSZBAK-FJXQXJEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({5-[(1S)-1-aminoethyl]-1,3,4-oxadiazol-2-yl}sulfanyl)-N,N-diethylacetamide hydrochloride
• IUPAC Traditional name: 2-({5-[(1S)-1-aminoethyl]-1,3,4-oxadiazol-2-yl}sulfanyl)-N,N-diethylacetamide hydrochloride
• Synonyms: (S)-2-((5-(1-aminoethyl)-1,3,4-oxadiazol-2-yl)thio)-N,N-diethylacetamide hydrochloride

Database IDs

• PubChem SID: 162216900
• PubChem CID: 51051868

CALCULATED PROPERTIES

• Acid pKa: 18.71888
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.309179
• LogD (pH = 7.4): -0.73977
• Log P: -0.44447336
• Molar Refractivity: 68.8551 cm^3
• Polarizability: 26.042894 Å^3
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl