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

N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-2-(pyridin-2-ylsulfanyl)acetamide

ChemBase ID: 410241
Molecular Formular: C18H18FN3O2S
Molecular Mass: 359.4178232
Monoisotopic Mass: 359.11037605
SMILES and InChIs

SMILES:
N1(C(=O)CC(C1)NC(=O)CSc1ncccc1)Cc1cc(F)ccc1
Canonical SMILES:
O=C(NC1CN(C(=O)C1)Cc1cccc(c1)F)CSc1ccccn1
InChI:
InChI=1S/C18H18FN3O2S/c19-14-5-3-4-13(8-14)10-22-11-15(9-18(22)24)21-16(23)12-25-17-6-1-2-7-20-17/h1-8,15H,9-12H2,(H,21,23)
InChIKey:
XQKWRIAYCFSLAM-UHFFFAOYSA-N

Cite this record

CBID:410241 http://www.chembase.cn/molecule-410241.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-2-(pyridin-2-ylsulfanyl)acetamide
IUPAC Traditional name
N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-2-(pyridin-2-ylsulfanyl)acetamide
Synonyms
N-[1-(3-fluorobenzyl)-5-oxo-3-pyrrolidinyl]-2-(2-pyridinylthio)acetamide

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 24371069 external link Add to cart
Data Source Data ID Price
ChemBridge
24371069 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 14.304309  H Acceptors
H Donor LogD (pH = 5.5) 1.6696057 
LogD (pH = 7.4) 1.6724176  Log P 1.6724536 
Molar Refractivity 94.8544 cm3 Polarizability 36.35162 Å3
Polar Surface Area 62.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.82  LOG S -3.64 
Polar Surface Area 62.3 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