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2-[4-({5-methyl-2-[4-(methylsulfanyl)phenyl]-1,3-oxazol-4-yl}methyl)piperazin-1-yl]-N-(propan-2-yl)acetamide

ChemBase ID: 605542
Molecular Formular: C21H30N4O2S
Molecular Mass: 402.5535
Monoisotopic Mass: 402.20894722
SMILES and InChIs

SMILES:
n1c(c(oc1c1ccc(SC)cc1)C)CN1CCN(CC(=O)NC(C)C)CC1
Canonical SMILES:
CSc1ccc(cc1)c1oc(c(n1)CN1CCN(CC1)CC(=O)NC(C)C)C
InChI:
InChI=1S/C21H30N4O2S/c1-15(2)22-20(26)14-25-11-9-24(10-12-25)13-19-16(3)27-21(23-19)17-5-7-18(28-4)8-6-17/h5-8,15H,9-14H2,1-4H3,(H,22,26)
InChIKey:
PQKSYFNFKWQWBK-UHFFFAOYSA-N

Cite this record

CBID:605542 http://www.chembase.cn/molecule-605542.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[4-({5-methyl-2-[4-(methylsulfanyl)phenyl]-1,3-oxazol-4-yl}methyl)piperazin-1-yl]-N-(propan-2-yl)acetamide
IUPAC Traditional name
N-isopropyl-2-[4-({5-methyl-2-[4-(methylsulfanyl)phenyl]-1,3-oxazol-4-yl}methyl)piperazin-1-yl]acetamide
Synonyms
N-isopropyl-2-[4-({5-methyl-2-[4-(methylthio)phenyl]-1,3-oxazol-4-yl}methyl)-1-piperazinyl]acetamide

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 15.115626  H Acceptors
H Donor LogD (pH = 5.5) 1.0505103 
LogD (pH = 7.4) 2.221148  Log P 2.305774 
Molar Refractivity 125.8191 cm3 Polarizability 45.17885 Å3
Polar Surface Area 61.61 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.08  LOG S -2.65 
Polar Surface Area 61.61 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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