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N-[(1-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperidin-3-yl)methyl]thiophene-2-carboxamide
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ChemBase ID:
340382
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Molecular Formular:
C20H23N3O2S2
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Molecular Mass:
401.54552
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Monoisotopic Mass:
401.12316899
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SMILES and InChIs
SMILES:
n1c(oc(c1CN1CC(CNC(=O)c2sccc2)CCC1)C)c1sccc1
Canonical SMILES:
Cc1oc(nc1CN1CCCC(C1)CNC(=O)c1cccs1)c1cccs1
InChI:
InChI=1S/C20H23N3O2S2/c1-14-16(22-20(25-14)18-7-4-10-27-18)13-23-8-2-5-15(12-23)11-21-19(24)17-6-3-9-26-17/h3-4,6-7,9-10,15H,2,5,8,11-13H2,1H3,(H,21,24)
InChIKey:
ADOYYZOPNUELDX-UHFFFAOYSA-N
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Cite this record
CBID:340382 http://www.chembase.cn/molecule-340382.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-[(1-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperidin-3-yl)methyl]thiophene-2-carboxamide
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IUPAC Traditional name
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N-[(1-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperidin-3-yl)methyl]thiophene-2-carboxamide
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Synonyms
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N-[(1-{[5-methyl-2-(2-thienyl)-1,3-oxazol-4-yl]methyl}-3-piperidinyl)methyl]-2-thiophenecarboxamide
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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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14.156063
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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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1.3047984
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LogD (pH = 7.4)
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2.9169865
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Log P
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3.238723
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Molar Refractivity
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119.0343 cm3
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Polarizability
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41.824234 Å3
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Polar Surface Area
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58.37 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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3.29
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LOG S
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-5.31
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Polar Surface Area
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58.37 Å2
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Rotatable Bonds
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6
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent