Home > Compound List > Compound details
 molecular structure
click picture or here to close

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

ChemBase ID: 322721
Molecular Formular: C25H26FN3O2S
Molecular Mass: 451.5562432
Monoisotopic Mass: 451.17297631
SMILES and InChIs

SMILES:
s1c(ncc1C(NC(=O)CCC1(NC(=O)CC1)Cc1ccc(F)cc1)C)c1ccccc1
Canonical SMILES:
O=C(NC(c1cnc(s1)c1ccccc1)C)CCC1(CCC(=O)N1)Cc1ccc(cc1)F
InChI:
InChI=1S/C25H26FN3O2S/c1-17(21-16-27-24(32-21)19-5-3-2-4-6-19)28-22(30)11-13-25(14-12-23(31)29-25)15-18-7-9-20(26)10-8-18/h2-10,16-17H,11-15H2,1H3,(H,28,30)(H,29,31)
InChIKey:
QWHFAKVJFAQAPY-UHFFFAOYSA-N

Cite this record

CBID:322721 http://www.chembase.cn/molecule-322721.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

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

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 11330932 external link Add to cart
Data Source Data ID Price
ChemBridge
11330932 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 13.249918  H Acceptors
H Donor LogD (pH = 5.5) 3.9369912 
LogD (pH = 7.4) 3.9372008  Log P 3.9372041 
Molar Refractivity 132.7851 cm3 Polarizability 47.733784 Å3
Polar Surface Area 71.09 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.5  LOG S -4.87 
Polar Surface Area 71.09 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle