N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-2-[(2,2,2-trifluoroacetyl)amino]thieno[3,2-c]pyridine-6-carboxamide

C18H19F3N4O2S — CID 22047053

IUPACN-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-2-[(2,2,2-trifluoroacetyl)amino]thieno[3,2-c]pyridine-6-carboxamide
SMILESCC1C(NC(=O)c2cc3sc(NC(=O)C(F)(F)F)cc3cn2)C2CCN1CC2
InChIInChI=1S/C18H19F3N4O2S/c1-9-15(10-2-4-25(9)5-3-10)24-16(26)12-7-13-11(8-22-12)6-14(28-13)23-17(27)18(19,20)21/h6-10,15H,2-5H2,1H3,(H,23,27)(H,24,26)
InChIKeyHVACFHUMSWOGIQ-UHFFFAOYSA-N
MW412.44 g/mol
LogP3.01
Rot. Bonds3

About N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-2-[(2,2,2-trifluoroacetyl)amino]thieno[3,2-c]pyridine-6-carboxamide

N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-2-[(2,2,2-trifluoroacetyl)amino]thieno[3,2-c]pyridine-6-carboxamide (PubChem CID 22047053) has the molecular formula C18H19F3N4O2S and a molecular weight of 412.44 g/mol. Its IUPAC name is N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-2-[(2,2,2-trifluoroacetyl)amino]thieno[3,2-c]pyridine-6-carboxamide.

Molecular Properties

Compound NameN-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-2-[(2,2,2-trifluoroacetyl)amino]thieno[3,2-c]pyridine-6-carboxamide
PubChem CID22047053
Molecular FormulaC18H19F3N4O2S
Molecular Weight412.44 g/mol
Exact Mass412.12
IUPAC NameN-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-2-[(2,2,2-trifluoroacetyl)amino]thieno[3,2-c]pyridine-6-carboxamide
SMILESCC1C(NC(=O)c2cc3sc(NC(=O)C(F)(F)F)cc3cn2)C2CCN1CC2
InChIInChI=1S/C18H19F3N4O2S/c1-9-15(10-2-4-25(9)5-3-10)24-16(26)12-7-13-11(8-22-12)6-14(28-13)23-17(27)18(19,20)21/h6-10,15H,2-5H2,1H3,(H,23,27)(H,24,26)
InChIKeyHVACFHUMSWOGIQ-UHFFFAOYSA-N
XLogP3.01
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-pyridin-2-yl-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]thiophene-2-carboxamide
CID 25182691
5-pyridin-2-yl-N-[(2R,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]thiophene-2-carboxamide
CID 44402005
5-phenyl-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]thiophene-2-carboxamide
CID 71459157
N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]-5-thiophen-2-ylthiophene-2-carboxamide
CID 71462683
N-[(3R)-1-azabicyclo[2.2.2]oct-3-yl]thieno[3,2-c]pyridine-6-carboxamide
CID 9841797
5-Pyridin-2-yl-thiophene-2-carboxylic acid (1-aza-bicyclo[2.2.2]oct-3-yl)-amide
CID 10267729
N-[(3R)-1-azabicyclo[2.2.2]oct-3-yl]thieno[2,3-c]pyridine-5-carboxamide
CID 11508767
N-[(3R)-1-azabicyclo[2.2.2]oct-3-yl]-5-(pyridin-2-yl)thiophene-2-carboxamide
CID 11983345
5-methyl-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]thiophene-2-carboxamide
CID 25182692
[4-Fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-(5-phenylthiophen-2-yl)methanone
CID 42606107
[4-Fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-(5-pyridin-2-ylthiophen-2-yl)methanone
CID 42606218
Benzo[b]thiophen-2-yl(4-fluoro-4-(((5-methylpyridin-2-yl)methylamino)methyl)piperidin-1-yl)methanone
CID 42606337

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-2-[(2,2,2-trifluoroacetyl)amino]thieno[3,2-c]pyridine-6-carboxamide?
The IUPAC name of N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-2-[(2,2,2-trifluoroacetyl)amino]thieno[3,2-c]pyridine-6-carboxamide (CID 22047053) is N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-2-[(2,2,2-trifluoroacetyl)amino]thieno[3,2-c]pyridine-6-carboxamide.
What is the SMILES notation for N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-2-[(2,2,2-trifluoroacetyl)amino]thieno[3,2-c]pyridine-6-carboxamide?
The canonical SMILES for N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-2-[(2,2,2-trifluoroacetyl)amino]thieno[3,2-c]pyridine-6-carboxamide is CC1C(NC(=O)c2cc3sc(NC(=O)C(F)(F)F)cc3cn2)C2CCN1CC2.
What is the InChIKey of N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-2-[(2,2,2-trifluoroacetyl)amino]thieno[3,2-c]pyridine-6-carboxamide?
The InChIKey is HVACFHUMSWOGIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N4O2S/c1-9-15(10-2-4-25(9)5-3-10)24-16(26)12-7-13-11(8-22-12)6-14(28-13)23-17(27)18(19,20)21/h6-10,15H,2-5H2,1H3,(H,23,27)(H,24,26).
What are the key properties of N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-2-[(2,2,2-trifluoroacetyl)amino]thieno[3,2-c]pyridine-6-carboxamide?
N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-2-[(2,2,2-trifluoroacetyl)amino]thieno[3,2-c]pyridine-6-carboxamide has a molecular weight of 412.44 g/mol, XLogP of 3.01, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-2-[(2,2,2-trifluoroacetyl)amino]thieno[3,2-c]pyridine-6-carboxamide is sourced from PubChem (CID 22047053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).