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5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]-N-(3-methylpyridin-2-yl)pentanamide
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ChemBase ID:
224818
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Molecular Formular:
C16H22N4O2S
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Molecular Mass:
334.43648
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Monoisotopic Mass:
334.14634696
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SMILES and InChIs
SMILES:
C1(=O)N[C@H]2[C@@H](N1)CS[C@H]2CCCCC(=O)Nc1ncccc1C
Canonical SMILES:
O=C(Nc1ncccc1C)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2
InChI:
InChI=1S/C16H22N4O2S/c1-10-5-4-8-17-15(10)19-13(21)7-3-2-6-12-14-11(9-23-12)18-16(22)20-14/h4-5,8,11-12,14H,2-3,6-7,9H2,1H3,(H,17,19,21)(H2,18,20,22)/t11-,12-,14-/m0/s1
InChIKey:
PNRCYTAYGPKANC-OBJOEFQTSA-N
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Cite this record
CBID:224818 http://www.chembase.cn/molecule-224818.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-(3-methylpyridin-2-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-(3-methylpyridin-2-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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12.126253
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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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1.597497
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LogD (pH = 7.4)
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1.6433041
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Log P
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1.643932
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Molar Refractivity
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91.526 cm3
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Polarizability
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34.78798 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