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(4Z)-4-(1-benzothiophen-3-ylmethylidene)-2-(3-methylpiperidin-1-yl)-4,5-dihydro-1H-imidazol-5-one
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ChemBase ID:
71144
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Molecular Formular:
C18H19N3OS
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Molecular Mass:
325.42796
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Monoisotopic Mass:
325.12488324
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SMILES and InChIs
SMILES:
C1(=N/C(=C\c2c3c(sc2)cccc3)/C(=O)N1)N1CCCC(C1)C
Canonical SMILES:
CC1CCCN(C1)C1=N/C(=C\c2csc3c2cccc3)/C(=O)N1
InChI:
InChI=1S/C18H19N3OS/c1-12-5-4-8-21(10-12)18-19-15(17(22)20-18)9-13-11-23-16-7-3-2-6-14(13)16/h2-3,6-7,9,11-12H,4-5,8,10H2,1H3,(H,19,20,22)/b15-9-
InChIKey:
YPQXGBAMSZPXNU-DHDCSXOGSA-N
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Cite this record
CBID:71144 http://www.chembase.cn/molecule-71144.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(4Z)-4-(1-benzothiophen-3-ylmethylidene)-2-(3-methylpiperidin-1-yl)-4,5-dihydro-1H-imidazol-5-one
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IUPAC Traditional name
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(5Z)-5-(1-benzothiophen-3-ylmethylidene)-2-(3-methylpiperidin-1-yl)-3H-imidazol-4-one
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Synonyms
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5-Benzo[b]thiophen-3-ylmethylene-2-(3-methyl-piperidin-1-yl)-3,5-dihydro-imidazol-4-one
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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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10.958553
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H Acceptors
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3
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H Donor
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1
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LogD (pH = 5.5)
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3.3777754
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LogD (pH = 7.4)
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3.3781674
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Log P
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3.3782802
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Molar Refractivity
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93.9297 cm3
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Polarizability
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36.35425 Å3
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Polar Surface Area
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44.7 Å2
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Rotatable Bonds
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1
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Safety Information
Bioassay(PubChem)
Storage Warning
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IRRITANT
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Show
data source
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MSDS Link
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TSCA Listed
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false
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent