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2-{1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)acetamide

ChemBase ID: 321918
Molecular Formular: C21H24ClFN4O2S
Molecular Mass: 450.9572632
Monoisotopic Mass: 450.12925293
SMILES and InChIs

SMILES:
N1(C(C(=O)NCC1)CC(=O)NCc1nc2c(s1)CCCC2)Cc1c(Cl)cccc1F
Canonical SMILES:
O=C(CC1C(=O)NCCN1Cc1c(F)cccc1Cl)NCc1nc2c(s1)CCCC2
InChI:
InChI=1S/C21H24ClFN4O2S/c22-14-4-3-5-15(23)13(14)12-27-9-8-24-21(29)17(27)10-19(28)25-11-20-26-16-6-1-2-7-18(16)30-20/h3-5,17H,1-2,6-12H2,(H,24,29)(H,25,28)
InChIKey:
QDNCOMXIJFQDNS-UHFFFAOYSA-N

Cite this record

CBID:321918 http://www.chembase.cn/molecule-321918.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)acetamide
IUPAC Traditional name
2-{1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)acetamide
Synonyms
2-[1-(2-chloro-6-fluorobenzyl)-3-oxo-2-piperazinyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)acetamide

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 12.133798  H Acceptors
H Donor LogD (pH = 5.5) 2.56862 
LogD (pH = 7.4) 2.6422696  Log P 2.6433086 
Molar Refractivity 113.8491 cm3 Polarizability 43.76781 Å3
Polar Surface Area 74.33 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.59  LOG S -3.29 
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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