-
5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]-N-(pyridin-3-ylmethyl)pentanamide
-
ChemBase ID:
224874
-
Molecular Formular:
C16H22N4O2S
-
Molecular Mass:
334.43648
-
Monoisotopic Mass:
334.14634696
-
SMILES and InChIs
SMILES:
C1(=O)N[C@H]2[C@@H](N1)CS[C@H]2CCCCC(=O)NCc1cnccc1
Canonical SMILES:
O=C(NCc1cccnc1)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2
InChI:
InChI=1S/C16H22N4O2S/c21-14(18-9-11-4-3-7-17-8-11)6-2-1-5-13-15-12(10-23-13)19-16(22)20-15/h3-4,7-8,12-13,15H,1-2,5-6,9-10H2,(H,18,21)(H2,19,20,22)/t12-,13-,15-/m0/s1
InChIKey:
XSNPQMASIVNVHE-YDHLFZDLSA-N
-
Cite this record
CBID:224874 http://www.chembase.cn/molecule-224874.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]-N-(pyridin-3-ylmethyl)pentanamide
|
|
|
IUPAC Traditional name
|
5-[(3aS,4S,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]-N-(pyridin-3-ylmethyl)pentanamide
|
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Lipinski's Rule of Five
|
true
|
Acid pKa
|
13.477695
|
H Acceptors
|
3
|
H Donor
|
3
|
LogD (pH = 5.5)
|
0.17041816
|
LogD (pH = 7.4)
|
0.24194372
|
Log P
|
0.24295779
|
Molar Refractivity
|
89.2255 cm3
|
Polarizability
|
34.86665 Å3
|
Polar Surface Area
|
83.12 Å2
|
Rotatable Bonds
|
7
|
PROPERTIES
PROPERTIES
Product Information
Bioassay(PubChem)
Classification
|
Derivatives & analogs of Natural Compounds
|
Show
data source
|
|
PATENTS
PATENTS
PubChem Patent
Google Patent