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5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]-N-(pyridin-4-yl)pentanamide
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ChemBase ID:
224666
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Molecular Formular:
C15H20N4O2S
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Molecular Mass:
320.4099
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Monoisotopic Mass:
320.1306969
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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
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Cite this record
CBID:224666 http://www.chembase.cn/molecule-224666.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]-N-(pyridin-4-yl)pentanamide
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IUPAC Traditional name
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5-[(3aS,4S,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]-N-(pyridin-4-yl)pentanamide
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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13.134891
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H Acceptors
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3
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H Donor
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3
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LogD (pH = 5.5)
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0.20667395
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LogD (pH = 7.4)
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0.5289838
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Log P
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0.5360531
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Molar Refractivity
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86.1713 cm3
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Polarizability
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33.02299 Å3
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Polar Surface Area
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83.12 Å2
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Rotatable Bonds
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6
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Product Information
Bioassay(PubChem)
Classification
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Derivatives & analogs of Natural Compounds
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent