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N-cyclohexyl-1-[1,3-dioxo-2-(1,3-thiazol-2-ylmethyl)-2,3-dihydro-1H-isoindol-4-yl]-N-methylpiperidine-3-carboxamide
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ChemBase ID:
320583
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Molecular Formular:
C25H30N4O3S
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Molecular Mass:
466.5957
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Monoisotopic Mass:
466.20386184
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SMILES and InChIs
SMILES:
N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N(C2CCCCC2)C)CCC1)Cc1nccs1
Canonical SMILES:
O=C(N(C1CCCCC1)C)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)Cc1nccs1
InChI:
InChI=1S/C25H30N4O3S/c1-27(18-8-3-2-4-9-18)23(30)17-7-6-13-28(15-17)20-11-5-10-19-22(20)25(32)29(24(19)31)16-21-26-12-14-33-21/h5,10-12,14,17-18H,2-4,6-9,13,15-16H2,1H3
InChIKey:
JFJCJKAZDLCASJ-UHFFFAOYSA-N
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Cite this record
CBID:320583 http://www.chembase.cn/molecule-320583.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-cyclohexyl-1-[1,3-dioxo-2-(1,3-thiazol-2-ylmethyl)-2,3-dihydro-1H-isoindol-4-yl]-N-methylpiperidine-3-carboxamide
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IUPAC Traditional name
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N-cyclohexyl-1-[1,3-dioxo-2-(1,3-thiazol-2-ylmethyl)isoindol-4-yl]-N-methylpiperidine-3-carboxamide
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Synonyms
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N-cyclohexyl-1-[1,3-dioxo-2-(1,3-thiazol-2-ylmethyl)-2,3-dihydro-1H-isoindol-4-yl]-N-methyl-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)
H Acceptors
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5
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H Donor
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0
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LogD (pH = 5.5)
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3.1500454
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LogD (pH = 7.4)
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3.1502707
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Log P
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3.1502736
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Molar Refractivity
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128.6458 cm3
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Polarizability
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48.212944 Å3
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Polar Surface Area
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73.82 Å2
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Rotatable Bonds
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5
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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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0
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Log P
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4.19
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LOG S
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-5.03
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Polar Surface Area
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73.82 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