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3-{2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[(4-phenyl-1,3-thiazol-5-yl)methyl]propanamide

ChemBase ID: 321708
Molecular Formular: C24H24FN3O2S
Molecular Mass: 437.5296632
Monoisotopic Mass: 437.15732624
SMILES and InChIs

SMILES:
c1(c(scn1)CNC(=O)CCC1(NC(=O)CC1)Cc1ccc(F)cc1)c1ccccc1
Canonical SMILES:
O=C(NCc1scnc1c1ccccc1)CCC1(CCC(=O)N1)Cc1ccc(cc1)F
InChI:
InChI=1S/C24H24FN3O2S/c25-19-8-6-17(7-9-19)14-24(13-11-22(30)28-24)12-10-21(29)26-15-20-23(27-16-31-20)18-4-2-1-3-5-18/h1-9,16H,10-15H2,(H,26,29)(H,28,30)
InChIKey:
CEGITHHYRPMMHZ-UHFFFAOYSA-N

Cite this record

CBID:321708 http://www.chembase.cn/molecule-321708.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-{2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[(4-phenyl-1,3-thiazol-5-yl)methyl]propanamide
IUPAC Traditional name
3-{2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[(4-phenyl-1,3-thiazol-5-yl)methyl]propanamide
Synonyms
3-[2-(4-fluorobenzyl)-5-oxo-2-pyrrolidinyl]-N-[(4-phenyl-1,3-thiazol-5-yl)methyl]propanamide

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)
Acid pKa 13.373011  H Acceptors
H Donor LogD (pH = 5.5) 3.5289042 
LogD (pH = 7.4) 3.5289338  Log P 3.5289345 
Molar Refractivity 118.0289 cm3 Polarizability 46.55713 Å3
Polar Surface Area 71.09 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.9  LOG S -5.2 
Polar Surface Area 71.09 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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