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2-(4-butyl-2,3-dioxopiperazin-1-yl)-N-[(5-methylthiophen-2-yl)methyl]-2-phenylacetamide

ChemBase ID: 420093
Molecular Formular: C22H27N3O3S
Molecular Mass: 413.53308
Monoisotopic Mass: 413.17731274
SMILES and InChIs

SMILES:
N1(C(=O)C(=O)N(CC1)CCCC)C(C(=O)NCc1sc(cc1)C)c1ccccc1
Canonical SMILES:
CCCCN1CCN(C(=O)C1=O)C(c1ccccc1)C(=O)NCc1ccc(s1)C
InChI:
InChI=1S/C22H27N3O3S/c1-3-4-12-24-13-14-25(22(28)21(24)27)19(17-8-6-5-7-9-17)20(26)23-15-18-11-10-16(2)29-18/h5-11,19H,3-4,12-15H2,1-2H3,(H,23,26)
InChIKey:
AXJPFRBZMCHILZ-UHFFFAOYSA-N

Cite this record

CBID:420093 http://www.chembase.cn/molecule-420093.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-butyl-2,3-dioxopiperazin-1-yl)-N-[(5-methylthiophen-2-yl)methyl]-2-phenylacetamide
IUPAC Traditional name
2-(4-butyl-2,3-dioxopiperazin-1-yl)-N-[(5-methylthiophen-2-yl)methyl]-2-phenylacetamide
Synonyms
2-(4-butyl-2,3-dioxopiperazin-1-yl)-N-[(5-methyl-2-thienyl)methyl]-2-phenylacetamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 13.865984  H Acceptors
H Donor LogD (pH = 5.5) 3.283803 
LogD (pH = 7.4) 3.283803  Log P 3.283803 
Molar Refractivity 113.2946 cm3 Polarizability 43.502926 Å3
Polar Surface Area 69.72 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.21  LOG S -5.54 
Polar Surface Area 69.72 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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