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2-(4-butyl-2,3-dioxopiperazin-1-yl)-N-methyl-2-phenyl-N-(thian-4-yl)acetamide

ChemBase ID: 370441
Molecular Formular: C22H31N3O3S
Molecular Mass: 417.56484
Monoisotopic Mass: 417.20861287
SMILES and InChIs

SMILES:
N1(C(=O)C(=O)N(CC1)CCCC)C(C(=O)N(C1CCSCC1)C)c1ccccc1
Canonical SMILES:
CCCCN1CCN(C(=O)C1=O)C(C(=O)N(C1CCSCC1)C)c1ccccc1
InChI:
InChI=1S/C22H31N3O3S/c1-3-4-12-24-13-14-25(22(28)21(24)27)19(17-8-6-5-7-9-17)20(26)23(2)18-10-15-29-16-11-18/h5-9,18-19H,3-4,10-16H2,1-2H3
InChIKey:
HRXCOWZTBYBTBG-UHFFFAOYSA-N

Cite this record

CBID:370441 http://www.chembase.cn/molecule-370441.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-methyl-2-phenyl-N-(thian-4-yl)acetamide
IUPAC Traditional name
2-(4-butyl-2,3-dioxopiperazin-1-yl)-N-methyl-2-phenyl-N-(thian-4-yl)acetamide
Synonyms
2-(4-butyl-2,3-dioxopiperazin-1-yl)-N-methyl-2-phenyl-N-(tetrahydro-2H-thiopyran-4-yl)acetamide

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
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)
H Acceptors H Donor
LogD (pH = 5.5) 2.076924  LogD (pH = 7.4) 2.076924 
Log P 2.076924  Molar Refractivity 116.0856 cm3
Polarizability 45.026558 Å3 Polar Surface Area 60.93 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.67  LOG S -5.15 
Polar Surface Area 60.93 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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