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3-(2-amino-1,3-thiazol-4-yl)-N-{[5-(thiophen-2-yl)-1,2,4-oxadiazol-3-yl]methyl}propanamide
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ChemBase ID:
420112
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Molecular Formular:
C13H13N5O2S2
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Molecular Mass:
335.40462
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Monoisotopic Mass:
335.05106668
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SMILES and InChIs
SMILES:
n1c(onc1CNC(=O)CCc1nc(sc1)N)c1sccc1
Canonical SMILES:
O=C(CCc1csc(n1)N)NCc1noc(n1)c1cccs1
InChI:
InChI=1S/C13H13N5O2S2/c14-13-16-8(7-22-13)3-4-11(19)15-6-10-17-12(20-18-10)9-2-1-5-21-9/h1-2,5,7H,3-4,6H2,(H2,14,16)(H,15,19)
InChIKey:
SHPRHLFRXSEDCA-UHFFFAOYSA-N
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Cite this record
CBID:420112 http://www.chembase.cn/molecule-420112.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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3-(2-amino-1,3-thiazol-4-yl)-N-{[5-(thiophen-2-yl)-1,2,4-oxadiazol-3-yl]methyl}propanamide
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IUPAC Traditional name
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3-(2-amino-1,3-thiazol-4-yl)-N-{[5-(thiophen-2-yl)-1,2,4-oxadiazol-3-yl]methyl}propanamide
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Synonyms
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3-(2-amino-1,3-thiazol-4-yl)-N-{[5-(2-thienyl)-1,2,4-oxadiazol-3-yl]methyl}propanamide
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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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12.516337
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H Acceptors
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5
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H Donor
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2
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LogD (pH = 5.5)
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1.5500581
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LogD (pH = 7.4)
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1.6109132
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Log P
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1.6117525
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Molar Refractivity
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94.3747 cm3
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Polarizability
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31.604692 Å3
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Polar Surface Area
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106.93 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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5
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H Donor
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2
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Log P
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0.72
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LOG S
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-2.26
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Polar Surface Area
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106.93 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