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86487-64-1 molecular structure
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6-{2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl}-7-methyl-2H,3H,5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one

ChemBase ID: 129450
Molecular Formular: C21H24FN3O2S
Molecular Mass: 401.4975632
Monoisotopic Mass: 401.15732624
SMILES and InChIs

SMILES:
Cc1c(c(=O)n2CCSc2n1)CCN1CCC(CC1)C(=O)c1ccc(cc1)F
Canonical SMILES:
Fc1ccc(cc1)C(=O)C1CCN(CC1)CCc1c(C)nc2n(c1=O)CCS2
InChI:
InChI=1S/C21H24FN3O2S/c1-14-18(20(27)25-12-13-28-21(25)23-14)8-11-24-9-6-16(7-10-24)19(26)15-2-4-17(22)5-3-15/h2-5,16H,6-13H2,1H3
InChIKey:
RBGAHDDQSRBDOG-UHFFFAOYSA-N

Cite this record

CBID:129450 http://www.chembase.cn/molecule-129450.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-{2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl}-7-methyl-2H,3H,5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one
IUPAC Traditional name
setoperone
Synonyms
Setoperone
CAS Number
86487-64-1
PubChem SID
162223744
PubChem CID
68604
KEGG ID
D02686
Wikipedia Title
Setoperone

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Molar Refractivity 111.248 cm3 Polarizability 41.8007 Å3
Polar Surface Area 52.98 Å2 Rotatable Bonds
Lipinski's Rule of Five true  Acid pKa 16.567078 
H Acceptors H Donor
LogD (pH = 5.5) 0.4867704  LogD (pH = 7.4) 2.2494605 
Log P 2.941614 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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