5-amino-1-(3-methoxypropyl)-4-(4-methyl-1,3-thiazol-2-yl)-2,3-dihydro-1H-pyrrol-3-one|5-amino-1-(3-methoxypropyl)-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-one|5-amino-1-(3-methoxypropyl)-4-(4-methy...

General Information

Structure

Molecular Formula

C₁₂H₁₇N₃O₂S

Molecular Mass

267.34728

Exact Mass

267.1041478

Charge

InChI

InChI=1S/C12H17N3O2S/c1-8-7-18-12(14-8)10-9(16)6-15(11(10)13)4-3-5-17-2/h7H,3-6,13H2,1-2H3

InChIKey

JADFGAVKCBEHRV-UHFFFAOYSA-N

Canonic Smiles

COCCCN1CC(=O)C(=C1N)c1scc(n1)C

Isomeric Smiles

C1(=C(N(CC1=O)CCCOC)N)c1nc(cs1)C

Calculated Properties

JChem

Acid pKa

5.046193

H Acceptors

H Donor

LogD (pH = 5.5)

0.041741684

LogD (pH = 7.4)

-1.6100553

Log P

0.6416173

Molar Refractivity

80.562

Polarizability

26.790281

Polar Surface Area

68.45

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

IUPAC name

5-amino-1-(3-methoxypropyl)-4-(4-methyl-1,3-thiazol-2-yl)-2,3-dihydro-1H-pyrrol-3-one

IUPAC Traditional name

5-amino-1-(3-methoxypropyl)-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-one

Synonyms

5-amino-1-(3-methoxypropyl)-4-(4-methylthiazol-2-yl)-1H-pyrrol-3(2H)-one

Names and Identifiers

Registration numbers

PubChem SID

162217898

PubChem CID

45495435

Registration numbers

Properties

No Data Available

Click here to submit data

Related Proteins

No Data Available

Click here to submit data

Molecular Spectra

No Data Available

Click here to submit data

Molecule Details

暂无数据

点击上传数据

References

PubChem Literature

No Data Available

Click here to submit data

References

Bioactivity

PubChem BioAssay

Bioactivity

Molecule

ID:123545