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[(3-{2-[4-(2H-1,3-benzodioxole-5-carbonyl)piperazin-1-yl]ethoxy}phenyl)methyl](methyl)(1,3-thiazol-4-ylmethyl)amine

ChemBase ID: 370416
Molecular Formular: C26H30N4O4S
Molecular Mass: 494.6058
Monoisotopic Mass: 494.19877646
SMILES and InChIs

SMILES:
C(=O)(N1CCN(CC1)CCOc1cc(CN(Cc2ncsc2)C)ccc1)c1cc2c(OCO2)cc1
Canonical SMILES:
CN(Cc1cscn1)Cc1cccc(c1)OCCN1CCN(CC1)C(=O)c1ccc2c(c1)OCO2
InChI:
InChI=1S/C26H30N4O4S/c1-28(16-22-17-35-18-27-22)15-20-3-2-4-23(13-20)32-12-11-29-7-9-30(10-8-29)26(31)21-5-6-24-25(14-21)34-19-33-24/h2-6,13-14,17-18H,7-12,15-16,19H2,1H3
InChIKey:
YGQWCNGUQBBQNB-UHFFFAOYSA-N

Cite this record

CBID:370416 http://www.chembase.cn/molecule-370416.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(3-{2-[4-(2H-1,3-benzodioxole-5-carbonyl)piperazin-1-yl]ethoxy}phenyl)methyl](methyl)(1,3-thiazol-4-ylmethyl)amine
IUPAC Traditional name
[(3-{2-[4-(2H-1,3-benzodioxole-5-carbonyl)piperazin-1-yl]ethoxy}phenyl)methyl](methyl)(1,3-thiazol-4-ylmethyl)amine
Synonyms
(3-{2-[4-(1,3-benzodioxol-5-ylcarbonyl)-1-piperazinyl]ethoxy}benzyl)methyl(1,3-thiazol-4-ylmethyl)amine

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)
H Acceptors H Donor
LogD (pH = 5.5) 0.6995536  LogD (pH = 7.4) 2.6834674 
Log P 2.7917755  Molar Refractivity 135.1405 cm3
Polarizability 52.171776 Å3 Polar Surface Area 67.37 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.7  LOG S -1.5 
Polar Surface Area 67.37 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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