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2-{4-[1-(cyclohexylmethyl)-1H-1,2,3-triazole-4-carbonyl]piperazin-1-yl}-1,3-benzothiazole

ChemBase ID: 340604
Molecular Formular: C21H26N6OS
Molecular Mass: 410.53574
Monoisotopic Mass: 410.18888048
SMILES and InChIs

SMILES:
c1(nc2c(s1)cccc2)N1CCN(C(=O)c2nnn(c2)CC2CCCCC2)CC1
Canonical SMILES:
O=C(c1nnn(c1)CC1CCCCC1)N1CCN(CC1)c1nc2c(s1)cccc2
InChI:
InChI=1S/C21H26N6OS/c28-20(18-15-27(24-23-18)14-16-6-2-1-3-7-16)25-10-12-26(13-11-25)21-22-17-8-4-5-9-19(17)29-21/h4-5,8-9,15-16H,1-3,6-7,10-14H2
InChIKey:
WURVEVWVSQTKLH-UHFFFAOYSA-N

Cite this record

CBID:340604 http://www.chembase.cn/molecule-340604.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{4-[1-(cyclohexylmethyl)-1H-1,2,3-triazole-4-carbonyl]piperazin-1-yl}-1,3-benzothiazole
IUPAC Traditional name
2-{4-[1-(cyclohexylmethyl)-1,2,3-triazole-4-carbonyl]piperazin-1-yl}-1,3-benzothiazole
Synonyms
2-(4-{[1-(cyclohexylmethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-1-piperazinyl)-1,3-benzothiazole

DATA SOURCES

DATA SOURCES

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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) 4.380619  LogD (pH = 7.4) 4.3810663 
Log P 4.3810716  Molar Refractivity 124.6558 cm3
Polarizability 43.843723 Å3 Polar Surface Area 67.15 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.91  LOG S -5.5 
Polar Surface Area 67.15 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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