ethane;2-(5-thiophen-2-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane

C19H28N2S — CID 160751361

IUPACethane;2-(5-thiophen-2-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane
SMILESCC.CC.c1csc(-c2cncc(C3CC4CCC3N4)c2)c1
InChIInChI=1S/C15H16N2S.2C2H6/c1-2-15(18-5-1)11-6-10(8-16-9-11)13-7-12-3-4-14(13)17-12;2*1-2/h1-2,5-6,8-9,12-14,17H,3-4,7H2;2*1-2H3
InChIKeyRWWBRNNJYVPXDG-UHFFFAOYSA-N
MW316.51 g/mol
LogP5.47
Rot. Bonds2

About ethane;2-(5-thiophen-2-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane

ethane;2-(5-thiophen-2-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane (PubChem CID 160751361) has the molecular formula C19H28N2S and a molecular weight of 316.51 g/mol. Its IUPAC name is ethane;2-(5-thiophen-2-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Nameethane;2-(5-thiophen-2-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane
PubChem CID160751361
Molecular FormulaC19H28N2S
Molecular Weight316.51 g/mol
Exact Mass316.20
IUPAC Nameethane;2-(5-thiophen-2-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane
SMILESCC.CC.c1csc(-c2cncc(C3CC4CCC3N4)c2)c1
InChIInChI=1S/C15H16N2S.2C2H6/c1-2-15(18-5-1)11-6-10(8-16-9-11)13-7-12-3-4-14(13)17-12;2*1-2/h1-2,5-6,8-9,12-14,17H,3-4,7H2;2*1-2H3
InChIKeyRWWBRNNJYVPXDG-UHFFFAOYSA-N
XLogP5.47
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.51
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(5-phenyl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane;hydrochloride
CID 45266048
4-[5-(7-azabicyclo[2.2.1]heptan-2-yl)-3-pyridinyl]pyridin-2-amine
CID 56839988
(2S)-2-phenyl-7-azabicyclo[2.2.1]heptane
CID 10197910
(1R,2R,4S)-2-(6-fluoro-5-phenyl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane
CID 10901613
(1R,2R,4S)-2-(5,6-difluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane
CID 11830689
2-[6-chloro-5-(4-chlorophenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane
CID 75113144
2-[6-fluoro-5-(4-fluorophenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane;hydrochloride
CID 45266019
(1R,2R,4S)-2-(6-chloro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane
CID 854023
4-[5-[(1R,2R,4S)-7-azabicyclo[2.2.1]heptan-2-yl]-2-fluoro-3-pyridinyl]aniline
CID 11336173
3-[(3R)-pyrrolidin-3-yl]oxy-5-thiophen-2-ylpyridine
CID 70099032
3-[5-[(1R,2R,4S)-7-azabicyclo[2.2.1]heptan-2-yl]-2-chloro-3-pyridinyl]aniline;dihydrochloride
CID 45378953
5-thiophen-2-ylpyridine-3-carbaldehyde
CID 11805508

Frequently Asked Questions

What is the IUPAC name of ethane;2-(5-thiophen-2-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane?
The IUPAC name of ethane;2-(5-thiophen-2-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane (CID 160751361) is ethane;2-(5-thiophen-2-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane.
What is the SMILES notation for ethane;2-(5-thiophen-2-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane?
The canonical SMILES for ethane;2-(5-thiophen-2-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane is CC.CC.c1csc(-c2cncc(C3CC4CCC3N4)c2)c1.
What is the InChIKey of ethane;2-(5-thiophen-2-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane?
The InChIKey is RWWBRNNJYVPXDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2S.2C2H6/c1-2-15(18-5-1)11-6-10(8-16-9-11)13-7-12-3-4-14(13)17-12;2*1-2/h1-2,5-6,8-9,12-14,17H,3-4,7H2;2*1-2H3.
What are the key properties of ethane;2-(5-thiophen-2-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane?
ethane;2-(5-thiophen-2-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane has a molecular weight of 316.51 g/mol, XLogP of 5.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-(5-thiophen-2-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 160751361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).