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

N-[(3S,4R)-1-(1,3-benzothiazol-2-yl)-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide

ChemBase ID: 866021
Molecular Formular: C20H21N3OS
Molecular Mass: 351.46524
Monoisotopic Mass: 351.14053331
SMILES and InChIs

SMILES:
c1(N2C[C@H]([C@@H](C2)NC(=O)C)c2ccc(cc2)C)nc2c(s1)cccc2
Canonical SMILES:
CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(cc1)C)c1nc2c(s1)cccc2
InChI:
InChI=1S/C20H21N3OS/c1-13-7-9-15(10-8-13)16-11-23(12-18(16)21-14(2)24)20-22-17-5-3-4-6-19(17)25-20/h3-10,16,18H,11-12H2,1-2H3,(H,21,24)/t16-,18+/m0/s1
InChIKey:
RGCBQMSSXNNLKE-FUHWJXTLSA-N

Cite this record

CBID:866021 http://www.chembase.cn/molecule-866021.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[(3S,4R)-1-(1,3-benzothiazol-2-yl)-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
IUPAC Traditional name
N-[(3S,4R)-1-(1,3-benzothiazol-2-yl)-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
Synonyms
N-[(3S*,4R*)-1-(1,3-benzothiazol-2-yl)-4-(4-methylphenyl)-3-pyrrolidinyl]acetamide

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 66780910 external link Add to cart
Data Source Data ID Price
ChemBridge
66780910 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 15.617465  H Acceptors
H Donor LogD (pH = 5.5) 4.0019245 
LogD (pH = 7.4) 4.0023737  Log P 4.0023794 
Molar Refractivity 100.5434 cm3 Polarizability 39.642326 Å3
Polar Surface Area 45.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.5  LOG S -4.75 
Polar Surface Area 45.23 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