(2R,3S)-2-methyl-N-(5-thiophen-2-yl-2-pyridinyl)-1-azabicyclo[2.2.2]octan-3-amine

C17H21N3S — CID 67491859

IUPAC(2R,3S)-2-methyl-N-(5-thiophen-2-yl-2-pyridinyl)-1-azabicyclo[2.2.2]octan-3-amine
SMILESC[C@@H]1[C@@H](Nc2ccc(-c3cccs3)cn2)C2CCN1CC2
InChIInChI=1S/C17H21N3S/c1-12-17(13-6-8-20(12)9-7-13)19-16-5-4-14(11-18-16)15-3-2-10-21-15/h2-5,10-13,17H,6-9H2,1H3,(H,18,19)/t12-,17-/m1/s1
InChIKeyLQJCXWFFOKHLMR-SJKOYZFVSA-N
MW299.44 g/mol
LogP3.70
Rot. Bonds3

About (2R,3S)-2-methyl-N-(5-thiophen-2-yl-2-pyridinyl)-1-azabicyclo[2.2.2]octan-3-amine

(2R,3S)-2-methyl-N-(5-thiophen-2-yl-2-pyridinyl)-1-azabicyclo[2.2.2]octan-3-amine (PubChem CID 67491859) has the molecular formula C17H21N3S and a molecular weight of 299.44 g/mol. Its IUPAC name is (2R,3S)-2-methyl-N-(5-thiophen-2-yl-2-pyridinyl)-1-azabicyclo[2.2.2]octan-3-amine.

Molecular Properties

Compound Name(2R,3S)-2-methyl-N-(5-thiophen-2-yl-2-pyridinyl)-1-azabicyclo[2.2.2]octan-3-amine
PubChem CID67491859
Molecular FormulaC17H21N3S
Molecular Weight299.44 g/mol
Exact Mass299.15
IUPAC Name(2R,3S)-2-methyl-N-(5-thiophen-2-yl-2-pyridinyl)-1-azabicyclo[2.2.2]octan-3-amine
SMILESC[C@@H]1[C@@H](Nc2ccc(-c3cccs3)cn2)C2CCN1CC2
InChIInChI=1S/C17H21N3S/c1-12-17(13-6-8-20(12)9-7-13)19-16-5-4-14(11-18-16)15-3-2-10-21-15/h2-5,10-13,17H,6-9H2,1H3,(H,18,19)/t12-,17-/m1/s1
InChIKeyLQJCXWFFOKHLMR-SJKOYZFVSA-N
XLogP3.70
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-methyl-N-(5-thiophen-2-yl-2-pyridinyl)-1-azabicyclo[2.2.2]octan-3-amine?
The IUPAC name of (2R,3S)-2-methyl-N-(5-thiophen-2-yl-2-pyridinyl)-1-azabicyclo[2.2.2]octan-3-amine (CID 67491859) is (2R,3S)-2-methyl-N-(5-thiophen-2-yl-2-pyridinyl)-1-azabicyclo[2.2.2]octan-3-amine.
What is the SMILES notation for (2R,3S)-2-methyl-N-(5-thiophen-2-yl-2-pyridinyl)-1-azabicyclo[2.2.2]octan-3-amine?
The canonical SMILES for (2R,3S)-2-methyl-N-(5-thiophen-2-yl-2-pyridinyl)-1-azabicyclo[2.2.2]octan-3-amine is C[C@@H]1[C@@H](Nc2ccc(-c3cccs3)cn2)C2CCN1CC2.
What is the InChIKey of (2R,3S)-2-methyl-N-(5-thiophen-2-yl-2-pyridinyl)-1-azabicyclo[2.2.2]octan-3-amine?
The InChIKey is LQJCXWFFOKHLMR-SJKOYZFVSA-N. The full InChI is InChI=1S/C17H21N3S/c1-12-17(13-6-8-20(12)9-7-13)19-16-5-4-14(11-18-16)15-3-2-10-21-15/h2-5,10-13,17H,6-9H2,1H3,(H,18,19)/t12-,17-/m1/s1.
What are the key properties of (2R,3S)-2-methyl-N-(5-thiophen-2-yl-2-pyridinyl)-1-azabicyclo[2.2.2]octan-3-amine?
(2R,3S)-2-methyl-N-(5-thiophen-2-yl-2-pyridinyl)-1-azabicyclo[2.2.2]octan-3-amine has a molecular weight of 299.44 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-methyl-N-(5-thiophen-2-yl-2-pyridinyl)-1-azabicyclo[2.2.2]octan-3-amine is sourced from PubChem (CID 67491859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).