-
N-[2-(2-fluorophenyl)-1-[1-(1,2,5-thiadiazole-3-carbonyl)piperidin-4-yl]ethyl]-N-methylthiophene-3-carboxamide
-
ChemBase ID:
320853
-
Molecular Formular:
C22H23FN4O2S2
-
Molecular Mass:
458.5720232
-
Monoisotopic Mass:
458.12464622
-
SMILES and InChIs
SMILES:
C(=O)(c1cscc1)N(C(Cc1c(F)cccc1)C1CCN(C(=O)c2nsnc2)CC1)C
Canonical SMILES:
O=C(N(C(C1CCN(CC1)C(=O)c1cnsn1)Cc1ccccc1F)C)c1ccsc1
InChI:
InChI=1S/C22H23FN4O2S2/c1-26(21(28)17-8-11-30-14-17)20(12-16-4-2-3-5-18(16)23)15-6-9-27(10-7-15)22(29)19-13-24-31-25-19/h2-5,8,11,13-15,20H,6-7,9-10,12H2,1H3
InChIKey:
WGLXNVWXLZGXTD-UHFFFAOYSA-N
-
Cite this record
CBID:320853 http://www.chembase.cn/molecule-320853.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
N-[2-(2-fluorophenyl)-1-[1-(1,2,5-thiadiazole-3-carbonyl)piperidin-4-yl]ethyl]-N-methylthiophene-3-carboxamide
|
|
|
IUPAC Traditional name
|
N-[2-(2-fluorophenyl)-1-[1-(1,2,5-thiadiazole-3-carbonyl)piperidin-4-yl]ethyl]-N-methylthiophene-3-carboxamide
|
|
|
Synonyms
|
N-{2-(2-fluorophenyl)-1-[1-(1,2,5-thiadiazol-3-ylcarbonyl)-4-piperidinyl]ethyl}-N-methyl-3-thiophenecarboxamide
|
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
H Acceptors
|
4
|
H Donor
|
0
|
LogD (pH = 5.5)
|
3.6040611
|
LogD (pH = 7.4)
|
3.6040611
|
Log P
|
3.6040611
|
Molar Refractivity
|
120.9048 cm3
|
Polarizability
|
44.583008 Å3
|
Polar Surface Area
|
66.4 Å2
|
Rotatable Bonds
|
6
|
Lipinski's Rule of Five
|
true
|
H Acceptors
|
4
|
H Donor
|
0
|
Log P
|
2.63
|
LOG S
|
-4.64
|
Polar Surface Area
|
66.4 Å2
|
Rotatable Bonds
|
6
|
PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent