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5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]-N-(3,4,5-trimethoxyphenyl)pentanamide
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ChemBase ID:
224881
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Molecular Formular:
C19H27N3O5S
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Molecular Mass:
409.49978
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Monoisotopic Mass:
409.16714198
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SMILES and InChIs
SMILES:
C1(=O)N[C@H]2[C@@H](N1)CS[C@H]2CCCCC(=O)Nc1cc(c(c(c1)OC)OC)OC
Canonical SMILES:
COc1cc(NC(=O)CCCC[C@@H]2SC[C@H]3[C@@H]2NC(=O)N3)cc(c1OC)OC
InChI:
InChI=1S/C19H27N3O5S/c1-25-13-8-11(9-14(26-2)18(13)27-3)20-16(23)7-5-4-6-15-17-12(10-28-15)21-19(24)22-17/h8-9,12,15,17H,4-7,10H2,1-3H3,(H,20,23)(H2,21,22,24)/t12-,15-,17-/m0/s1
InChIKey:
IEIFSSZMBSDEJK-NUTKFTJISA-N
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Cite this record
CBID:224881 http://www.chembase.cn/molecule-224881.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-(3,4,5-trimethoxyphenyl)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-(3,4,5-trimethoxyphenyl)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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13.244932
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H Acceptors
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5
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H Donor
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3
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LogD (pH = 5.5)
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1.2807118
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LogD (pH = 7.4)
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1.2807112
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Log P
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1.2807118
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Molar Refractivity
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107.7178 cm3
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Polarizability
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41.518066 Å3
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Polar Surface Area
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97.92 Å2
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Rotatable Bonds
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9
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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