N-(1-azabicyclo[2.2.2]octan-3-yl)-4-[5-(trifluoromethyl)thiophen-2-yl]sulfanylbenzamide

C19H19F3N2OS2 — CID 18399885

IUPACN-(1-azabicyclo[2.2.2]octan-3-yl)-4-[5-(trifluoromethyl)thiophen-2-yl]sulfanylbenzamide
SMILESO=C(NC1CN2CCC1CC2)c1ccc(Sc2ccc(C(F)(F)F)s2)cc1
InChIInChI=1S/C19H19F3N2OS2/c20-19(21,22)16-5-6-17(27-16)26-14-3-1-13(2-4-14)18(25)23-15-11-24-9-7-12(15)8-10-24/h1-6,12,15H,7-11H2,(H,23,25)
InChIKeyUMWSAHAIFZJQMP-UHFFFAOYSA-N
MW412.50 g/mol
LogP4.74
Rot. Bonds4

About N-(1-azabicyclo[2.2.2]octan-3-yl)-4-[5-(trifluoromethyl)thiophen-2-yl]sulfanylbenzamide

N-(1-azabicyclo[2.2.2]octan-3-yl)-4-[5-(trifluoromethyl)thiophen-2-yl]sulfanylbenzamide (PubChem CID 18399885) has the molecular formula C19H19F3N2OS2 and a molecular weight of 412.50 g/mol. Its IUPAC name is N-(1-azabicyclo[2.2.2]octan-3-yl)-4-[5-(trifluoromethyl)thiophen-2-yl]sulfanylbenzamide.

Molecular Properties

Compound NameN-(1-azabicyclo[2.2.2]octan-3-yl)-4-[5-(trifluoromethyl)thiophen-2-yl]sulfanylbenzamide
PubChem CID18399885
Molecular FormulaC19H19F3N2OS2
Molecular Weight412.50 g/mol
Exact Mass412.09
IUPAC NameN-(1-azabicyclo[2.2.2]octan-3-yl)-4-[5-(trifluoromethyl)thiophen-2-yl]sulfanylbenzamide
SMILESO=C(NC1CN2CCC1CC2)c1ccc(Sc2ccc(C(F)(F)F)s2)cc1
InChIInChI=1S/C19H19F3N2OS2/c20-19(21,22)16-5-6-17(27-16)26-14-3-1-13(2-4-14)18(25)23-15-11-24-9-7-12(15)8-10-24/h1-6,12,15H,7-11H2,(H,23,25)
InChIKeyUMWSAHAIFZJQMP-UHFFFAOYSA-N
XLogP4.74
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.50
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(4-acetylphenyl)sulfanyl-N-(1-azabicyclo[2.2.2]octan-3-yl)thiophene-2-carboxamide
CID 18180951
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(4-chlorothiophen-2-yl)sulfanylbenzamide
CID 18383467
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(4-chlorophenyl)sulfanylbenzamide
CID 22045877
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(iodomethylsulfanyl)benzamide
CID 89102396
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(2-chlorophenyl)sulfanylbenzamide
CID 18383684
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-(125I)iodo(125I)benzamide
CID 11325679
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(furan-3-ylsulfanyl)thiophene-2-carboxamide
CID 18181430
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(1,3,4-oxadiazol-2-ylsulfanyl)benzamide
CID 18383636
4-(5-acetylfuran-2-yl)sulfanyl-N-(1-azabicyclo[2.2.2]octan-3-yl)benzamide
CID 18383861
5-(4-aminophenyl)sulfanyl-N-(1-azabicyclo[2.2.2]octan-3-yl)-1,3-thiazole-2-carboxamide
CID 18181835
4-[(6-acetyl-3-pyridinyl)sulfanyl]-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]benzamide
CID 18337451
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-[4-(trifluoromethyl)thiophen-2-yl]oxybenzamide
CID 18399895

Frequently Asked Questions

What is the IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-4-[5-(trifluoromethyl)thiophen-2-yl]sulfanylbenzamide?
The IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-4-[5-(trifluoromethyl)thiophen-2-yl]sulfanylbenzamide (CID 18399885) is N-(1-azabicyclo[2.2.2]octan-3-yl)-4-[5-(trifluoromethyl)thiophen-2-yl]sulfanylbenzamide.
What is the SMILES notation for N-(1-azabicyclo[2.2.2]octan-3-yl)-4-[5-(trifluoromethyl)thiophen-2-yl]sulfanylbenzamide?
The canonical SMILES for N-(1-azabicyclo[2.2.2]octan-3-yl)-4-[5-(trifluoromethyl)thiophen-2-yl]sulfanylbenzamide is O=C(NC1CN2CCC1CC2)c1ccc(Sc2ccc(C(F)(F)F)s2)cc1.
What is the InChIKey of N-(1-azabicyclo[2.2.2]octan-3-yl)-4-[5-(trifluoromethyl)thiophen-2-yl]sulfanylbenzamide?
The InChIKey is UMWSAHAIFZJQMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N2OS2/c20-19(21,22)16-5-6-17(27-16)26-14-3-1-13(2-4-14)18(25)23-15-11-24-9-7-12(15)8-10-24/h1-6,12,15H,7-11H2,(H,23,25).
What are the key properties of N-(1-azabicyclo[2.2.2]octan-3-yl)-4-[5-(trifluoromethyl)thiophen-2-yl]sulfanylbenzamide?
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-[5-(trifluoromethyl)thiophen-2-yl]sulfanylbenzamide has a molecular weight of 412.50 g/mol, XLogP of 4.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-azabicyclo[2.2.2]octan-3-yl)-4-[5-(trifluoromethyl)thiophen-2-yl]sulfanylbenzamide is sourced from PubChem (CID 18399885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).