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164280784 molecular structure
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5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]-N-(pyridin-3-ylmethyl)pentanamide

ChemBase ID: 224874
Molecular Formular: C16H22N4O2S
Molecular Mass: 334.43648
Monoisotopic Mass: 334.14634696
SMILES and InChIs

SMILES:
C1(=O)N[C@H]2[C@@H](N1)CS[C@H]2CCCCC(=O)NCc1cnccc1
Canonical SMILES:
O=C(NCc1cccnc1)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2
InChI:
InChI=1S/C16H22N4O2S/c21-14(18-9-11-4-3-7-17-8-11)6-2-1-5-13-15-12(10-23-13)19-16(22)20-15/h3-4,7-8,12-13,15H,1-2,5-6,9-10H2,(H,18,21)(H2,19,20,22)/t12-,13-,15-/m0/s1
InChIKey:
XSNPQMASIVNVHE-YDHLFZDLSA-N

Cite this record

CBID:224874 http://www.chembase.cn/molecule-224874.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-3-ylmethyl)pentanamide
IUPAC Traditional name
5-[(3aS,4S,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]-N-(pyridin-3-ylmethyl)pentanamide
PubChem SID
164280784
PubChem CID
52905406

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 52905406 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Lipinski's Rule of Five true  Acid pKa 13.477695 
H Acceptors H Donor
LogD (pH = 5.5) 0.17041816  LogD (pH = 7.4) 0.24194372 
Log P 0.24295779  Molar Refractivity 89.2255 cm3
Polarizability 34.86665 Å3 Polar Surface Area 83.12 Å2
Rotatable Bonds

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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