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162103540 molecular structure
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(4Z)-4-(1-benzothiophen-3-ylmethylidene)-2-(3-methylpiperidin-1-yl)-4,5-dihydro-1H-imidazol-5-one

ChemBase ID: 71144
Molecular Formular: C18H19N3OS
Molecular Mass: 325.42796
Monoisotopic Mass: 325.12488324
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

Cite this record

CBID:71144 http://www.chembase.cn/molecule-71144.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4Z)-4-(1-benzothiophen-3-ylmethylidene)-2-(3-methylpiperidin-1-yl)-4,5-dihydro-1H-imidazol-5-one
IUPAC Traditional name
(5Z)-5-(1-benzothiophen-3-ylmethylidene)-2-(3-methylpiperidin-1-yl)-3H-imidazol-4-one
Synonyms
5-Benzo[b]thiophen-3-ylmethylene-2-(3-methyl-piperidin-1-yl)-3,5-dihydro-imidazol-4-one
PubChem SID
162103540
PubChem CID
71299844

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
076735 external link Add to cart Please log in.
Data Source Data ID
PubChem 71299844 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.958553  H Acceptors
H Donor LogD (pH = 5.5) 3.3777754 
LogD (pH = 7.4) 3.3781674  Log P 3.3782802 
Molar Refractivity 93.9297 cm3 Polarizability 36.35425 Å3
Polar Surface Area 44.7 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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