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5-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]pyridine-2-carbonitrile

ChemBase ID: 341057
Molecular Formular: C18H15N5OS
Molecular Mass: 349.4096
Monoisotopic Mass: 349.09973113
SMILES and InChIs

SMILES:
c1(nc2c(s1)cccc2)N1CCN(C(=O)c2cnc(C#N)cc2)CC1
Canonical SMILES:
N#Cc1ccc(cn1)C(=O)N1CCN(CC1)c1nc2c(s1)cccc2
InChI:
InChI=1S/C18H15N5OS/c19-11-14-6-5-13(12-20-14)17(24)22-7-9-23(10-8-22)18-21-15-3-1-2-4-16(15)25-18/h1-6,12H,7-10H2
InChIKey:
SHUCLZYYVOYAIT-UHFFFAOYSA-N

Cite this record

CBID:341057 http://www.chembase.cn/molecule-341057.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]pyridine-2-carbonitrile
IUPAC Traditional name
5-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]pyridine-2-carbonitrile
Synonyms
5-{[4-(1,3-benzothiazol-2-yl)-1-piperazinyl]carbonyl}-2-pyridinecarbonitrile

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 13967262 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) 2.857775  LogD (pH = 7.4) 2.8582222 
Log P 2.858228  Molar Refractivity 95.2151 cm3
Polarizability 36.75631 Å3 Polar Surface Area 73.12 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.79  LOG S -2.69 
Polar Surface Area 73.12 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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