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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

ChemBase ID: 340382
Molecular Formular: C20H23N3O2S2
Molecular Mass: 401.54552
Monoisotopic Mass: 401.12316899
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

Cite this record

CBID:340382 http://www.chembase.cn/molecule-340382.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[(1-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperidin-3-yl)methyl]thiophene-2-carboxamide
IUPAC Traditional name
N-[(1-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperidin-3-yl)methyl]thiophene-2-carboxamide
Synonyms
N-[(1-{[5-methyl-2-(2-thienyl)-1,3-oxazol-4-yl]methyl}-3-piperidinyl)methyl]-2-thiophenecarboxamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 14.156063  H Acceptors
H Donor LogD (pH = 5.5) 1.3047984 
LogD (pH = 7.4) 2.9169865  Log P 3.238723 
Molar Refractivity 119.0343 cm3 Polarizability 41.824234 Å3
Polar Surface Area 58.37 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.29  LOG S -5.31 
Polar Surface Area 58.37 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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