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

General Information

Structure

Molecular Formula

C₁₀H₁₉ClN₄O₂S

Molecular Mass

294.80146

Exact Mass

294.09172455

Charge

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

Canonic Smiles

CCN(C(=O)CSc1nnc(o1)[C@@H](N)C)CC.Cl

Isomeric Smiles

c1(oc(nn1)SCC(=O)N(CC)CC)[C@@H](N)C.Cl

Calculated Properties

JChem

Acid pKa

18.71888

H Acceptors

H Donor

LogD (pH = 5.5)

-2.309179

LogD (pH = 7.4)

-0.73977

Log P

-0.44447336

Molar Refractivity

68.8551

Polarizability

26.042894

Polar Surface Area

85.25

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

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

IUPAC 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

Names and Identifiers

Registration numbers

PubChem SID

162216900

PubChem CID

51051868

Registration numbers

Properties

Product Information

Salt Data

HCl

Properties

Related Proteins

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Molecular Spectra

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Molecule Details

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References

PubChem Literature

No Data Available

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References

Bioactivity

PubChem BioAssay

Bioactivity

Molecule

ID:122547