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164280576 molecular structure
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5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]-N-(pyridin-4-yl)pentanamide

ChemBase ID: 224666
Molecular Formular: C15H20N4O2S
Molecular Mass: 320.4099
Monoisotopic Mass: 320.1306969
SMILES and InChIs

SMILES:
C1(=O)N[C@H]2[C@@H](N1)CS[C@H]2CCCCC(=O)Nc1ccncc1
Canonical SMILES:
O=C(Nc1ccncc1)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2
InChI:
InChI=1S/C15H20N4O2S/c20-13(17-10-5-7-16-8-6-10)4-2-1-3-12-14-11(9-22-12)18-15(21)19-14/h5-8,11-12,14H,1-4,9H2,(H,16,17,20)(H2,18,19,21)/t11-,12-,14-/m0/s1
InChIKey:
YCFRTUATQMPLHW-OBJOEFQTSA-N

Cite this record

CBID:224666 http://www.chembase.cn/molecule-224666.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]-N-(pyridin-4-yl)pentanamide
IUPAC Traditional name
5-[(3aS,4S,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]-N-(pyridin-4-yl)pentanamide
PubChem SID
164280576
PubChem CID
52715232

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 52715232 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.134891  H Acceptors
H Donor LogD (pH = 5.5) 0.20667395 
LogD (pH = 7.4) 0.5289838  Log P 0.5360531 
Molar Refractivity 86.1713 cm3 Polarizability 33.02299 Å3
Polar Surface Area 83.12 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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