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5-(2-{[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]amino}ethyl)-1-({3-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)pyrrolidin-2-one

ChemBase ID: 321294
Molecular Formular: C21H23ClN4O3S
Molecular Mass: 446.95032
Monoisotopic Mass: 446.1179393
SMILES and InChIs

SMILES:
c12n(cc(n1)CN1C(=O)CCC1CCNCc1c(cc3c(c1)OCO3)Cl)c(cs2)C
Canonical SMILES:
O=C1CCC(N1Cc1cn2c(n1)scc2C)CCNCc1cc2OCOc2cc1Cl
InChI:
InChI=1S/C21H23ClN4O3S/c1-13-11-30-21-24-15(9-25(13)21)10-26-16(2-3-20(26)27)4-5-23-8-14-6-18-19(7-17(14)22)29-12-28-18/h6-7,9,11,16,23H,2-5,8,10,12H2,1H3
InChIKey:
SMFZLLIWXTXRPA-UHFFFAOYSA-N

Cite this record

CBID:321294 http://www.chembase.cn/molecule-321294.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(2-{[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]amino}ethyl)-1-({3-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)pyrrolidin-2-one
IUPAC Traditional name
5-(2-{[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]amino}ethyl)-1-({3-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)pyrrolidin-2-one
Synonyms
5-(2-{[(6-chloro-1,3-benzodioxol-5-yl)methyl]amino}ethyl)-1-[(3-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-2-pyrrolidinone

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 11126196 external link Add to cart
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) -0.77646905  LogD (pH = 7.4) 0.83591986 
Log P 2.1766527  Molar Refractivity 126.2934 cm3
Polarizability 44.46575 Å3 Polar Surface Area 68.1 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.75  LOG S -3.27 
Polar Surface Area 68.1 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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