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1-(1,3-benzothiazole-6-carbonyl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

ChemBase ID: 460300
Molecular Formular: C20H18N4O2S
Molecular Mass: 378.44752
Monoisotopic Mass: 378.11504684
SMILES and InChIs

SMILES:
C12(C(=O)Nc3c(N1)cccc3)CCN(C(=O)c1cc3scnc3cc1)CC2
Canonical SMILES:
O=C1Nc2ccccc2NC21CCN(CC2)C(=O)c1ccc2c(c1)scn2
InChI:
InChI=1S/C20H18N4O2S/c25-18(13-5-6-16-17(11-13)27-12-21-16)24-9-7-20(8-10-24)19(26)22-14-3-1-2-4-15(14)23-20/h1-6,11-12,23H,7-10H2,(H,22,26)
InChIKey:
QYWCJQHNURUIAG-UHFFFAOYSA-N

Cite this record

CBID:460300 http://www.chembase.cn/molecule-460300.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(1,3-benzothiazole-6-carbonyl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
IUPAC Traditional name
1-(1,3-benzothiazole-6-carbonyl)-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
Synonyms
1-(1,3-benzothiazol-6-ylcarbonyl)-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 12.97373  H Acceptors
H Donor LogD (pH = 5.5) 1.8611888 
LogD (pH = 7.4) 1.8613087  Log P 1.8613113 
Molar Refractivity 106.059 cm3 Polarizability 39.985725 Å3
Polar Surface Area 74.33 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.21  LOG S -2.99 
Polar Surface Area 74.33 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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