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1-{1,3-dioxo-2-[1-(1,3-thiazol-2-yl)ethyl]-2,3-dihydro-1H-isoindol-4-yl}-N-(2-methylpropyl)piperidine-3-carboxamide
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ChemBase ID:
470212
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Molecular Formular:
C23H28N4O3S
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Molecular Mass:
440.55842
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Monoisotopic Mass:
440.18821178
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SMILES and InChIs
SMILES:
N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)NCC(C)C)CCC1)C(c1nccs1)C
Canonical SMILES:
CC(CNC(=O)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)C(c1nccs1)C)C
InChI:
InChI=1S/C23H28N4O3S/c1-14(2)12-25-20(28)16-6-5-10-26(13-16)18-8-4-7-17-19(18)23(30)27(22(17)29)15(3)21-24-9-11-31-21/h4,7-9,11,14-16H,5-6,10,12-13H2,1-3H3,(H,25,28)
InChIKey:
QQEFHLVTKXQJAL-UHFFFAOYSA-N
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Cite this record
CBID:470212 http://www.chembase.cn/molecule-470212.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-{1,3-dioxo-2-[1-(1,3-thiazol-2-yl)ethyl]-2,3-dihydro-1H-isoindol-4-yl}-N-(2-methylpropyl)piperidine-3-carboxamide
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IUPAC Traditional name
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1-{1,3-dioxo-2-[1-(1,3-thiazol-2-yl)ethyl]isoindol-4-yl}-N-(2-methylpropyl)piperidine-3-carboxamide
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Synonyms
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1-{1,3-dioxo-2-[1-(1,3-thiazol-2-yl)ethyl]-2,3-dihydro-1H-isoindol-4-yl}-N-isobutyl-3-piperidinecarboxamide
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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15.152543
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H Acceptors
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5
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H Donor
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1
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LogD (pH = 5.5)
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2.9401934
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LogD (pH = 7.4)
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2.9403918
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Log P
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2.9403944
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Molar Refractivity
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120.973 cm3
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Polarizability
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45.262962 Å3
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Polar Surface Area
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82.61 Å2
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Rotatable Bonds
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6
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Lipinski's Rule of Five
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true
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H Acceptors
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4
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H Donor
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1
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Log P
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3.54
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LOG S
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-5.33
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Polar Surface Area
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82.61 Å2
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Rotatable Bonds
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5
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent