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1-[1,3-dioxo-2-(thiophen-3-ylmethyl)-2,3-dihydro-1H-isoindol-4-yl]-N-methyl-N-(1,2-oxazol-3-ylmethyl)piperidine-4-carboxamide

ChemBase ID: 370045
Molecular Formular: C24H24N4O4S
Molecular Mass: 464.53676
Monoisotopic Mass: 464.15182627
SMILES and InChIs

SMILES:
N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N(Cc2nocc2)C)CC1)Cc1cscc1
Canonical SMILES:
CN(C(=O)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1ccsc1)Cc1ccon1
InChI:
InChI=1S/C24H24N4O4S/c1-26(14-18-7-11-32-25-18)22(29)17-5-9-27(10-6-17)20-4-2-3-19-21(20)24(31)28(23(19)30)13-16-8-12-33-15-16/h2-4,7-8,11-12,15,17H,5-6,9-10,13-14H2,1H3
InChIKey:
TUUNNWUNNRSOOM-UHFFFAOYSA-N

Cite this record

CBID:370045 http://www.chembase.cn/molecule-370045.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[1,3-dioxo-2-(thiophen-3-ylmethyl)-2,3-dihydro-1H-isoindol-4-yl]-N-methyl-N-(1,2-oxazol-3-ylmethyl)piperidine-4-carboxamide
IUPAC Traditional name
1-[1,3-dioxo-2-(thiophen-3-ylmethyl)isoindol-4-yl]-N-methyl-N-(1,2-oxazol-3-ylmethyl)piperidine-4-carboxamide
Synonyms
1-[1,3-dioxo-2-(3-thienylmethyl)-2,3-dihydro-1H-isoindol-4-yl]-N-(3-isoxazolylmethyl)-N-methyl-4-piperidinecarboxamide

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 18211343 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
H Acceptors H Donor
LogD (pH = 5.5) 2.4139476  LogD (pH = 7.4) 2.414067 
Log P 2.4140687  Molar Refractivity 125.8884 cm3
Polarizability 46.224873 Å3 Polar Surface Area 86.96 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.21  LOG S -4.4 
Polar Surface Area 86.96 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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