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5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]-N-(3-acetylphenyl)pentanamide
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ChemBase ID:
224707
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Molecular Formular:
C18H23N3O3S
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Molecular Mass:
361.45852
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Monoisotopic Mass:
361.14601261
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SMILES and InChIs
SMILES:
C1(=O)N[C@H]2[C@@H](N1)CS[C@H]2CCCCC(=O)Nc1cc(C(=O)C)ccc1
Canonical SMILES:
O=C(Nc1cccc(c1)C(=O)C)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2
InChI:
InChI=1S/C18H23N3O3S/c1-11(22)12-5-4-6-13(9-12)19-16(23)8-3-2-7-15-17-14(10-25-15)20-18(24)21-17/h4-6,9,14-15,17H,2-3,7-8,10H2,1H3,(H,19,23)(H2,20,21,24)/t14-,15-,17-/m0/s1
InChIKey:
FKPQHDORXZXHJN-ZOBUZTSGSA-N
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Cite this record
CBID:224707 http://www.chembase.cn/molecule-224707.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-acetylphenyl)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-acetylphenyl)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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13.228172
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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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1.311373
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LogD (pH = 7.4)
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1.3113725
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Log P
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1.3113731
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Molar Refractivity
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98.731 cm3
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Polarizability
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37.650677 Å3
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Polar Surface Area
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87.3 Å2
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Rotatable Bonds
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7
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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