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5,6-dimethyl-N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-2-oxo-1,2-dihydropyridine-3-carboxamide

ChemBase ID: 450198
Molecular Formular: C13H16N4O3S
Molecular Mass: 308.35614
Monoisotopic Mass: 308.09431139
SMILES and InChIs

SMILES:
c1(c(=O)[nH]c(c(c1)C)C)C(=O)NCc1nc(no1)CSC
Canonical SMILES:
CSCc1noc(n1)CNC(=O)c1cc(C)c([nH]c1=O)C
InChI:
InChI=1S/C13H16N4O3S/c1-7-4-9(13(19)15-8(7)2)12(18)14-5-11-16-10(6-21-3)17-20-11/h4H,5-6H2,1-3H3,(H,14,18)(H,15,19)
InChIKey:
WRGVFAMQVXUTGE-UHFFFAOYSA-N

Cite this record

CBID:450198 http://www.chembase.cn/molecule-450198.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5,6-dimethyl-N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-2-oxo-1,2-dihydropyridine-3-carboxamide
IUPAC Traditional name
5,6-dimethyl-N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-2-oxo-1H-pyridine-3-carboxamide
Synonyms
5,6-dimethyl-N-({3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}methyl)-2-oxo-1,2-dihydro-3-pyridinecarboxamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 10.971244  H Acceptors
H Donor LogD (pH = 5.5) 0.3497218 
LogD (pH = 7.4) 0.3496167  Log P 0.34972322 
Molar Refractivity 82.5999 cm3 Polarizability 30.04919 Å3
Polar Surface Area 97.12 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P -0.24  LOG S -2.55 
Polar Surface Area 100.88 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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