(2R,3S)-2-methyl-N-[6-(4-methylthiophen-3-yl)-3-pyridinyl]-1-azabicyclo[2.2.2]octan-3-amine

C18H23N3S — CID 67491853

IUPAC(2R,3S)-2-methyl-N-[6-(4-methylthiophen-3-yl)-3-pyridinyl]-1-azabicyclo[2.2.2]octan-3-amine
SMILESCc1cscc1-c1ccc(N[C@H]2C3CCN(CC3)[C@@H]2C)cn1
InChIInChI=1S/C18H23N3S/c1-12-10-22-11-16(12)17-4-3-15(9-19-17)20-18-13(2)21-7-5-14(18)6-8-21/h3-4,9-11,13-14,18,20H,5-8H2,1-2H3/t13-,18-/m1/s1
InChIKeyGOLYMFSRAQLONC-FZKQIMNGSA-N
MW313.47 g/mol
LogP4.01
Rot. Bonds3

About (2R,3S)-2-methyl-N-[6-(4-methylthiophen-3-yl)-3-pyridinyl]-1-azabicyclo[2.2.2]octan-3-amine

(2R,3S)-2-methyl-N-[6-(4-methylthiophen-3-yl)-3-pyridinyl]-1-azabicyclo[2.2.2]octan-3-amine (PubChem CID 67491853) has the molecular formula C18H23N3S and a molecular weight of 313.47 g/mol. Its IUPAC name is (2R,3S)-2-methyl-N-[6-(4-methylthiophen-3-yl)-3-pyridinyl]-1-azabicyclo[2.2.2]octan-3-amine.

Molecular Properties

Compound Name(2R,3S)-2-methyl-N-[6-(4-methylthiophen-3-yl)-3-pyridinyl]-1-azabicyclo[2.2.2]octan-3-amine
PubChem CID67491853
Molecular FormulaC18H23N3S
Molecular Weight313.47 g/mol
Exact Mass313.16
IUPAC Name(2R,3S)-2-methyl-N-[6-(4-methylthiophen-3-yl)-3-pyridinyl]-1-azabicyclo[2.2.2]octan-3-amine
SMILESCc1cscc1-c1ccc(N[C@H]2C3CCN(CC3)[C@@H]2C)cn1
InChIInChI=1S/C18H23N3S/c1-12-10-22-11-16(12)17-4-3-15(9-19-17)20-18-13(2)21-7-5-14(18)6-8-21/h3-4,9-11,13-14,18,20H,5-8H2,1-2H3/t13-,18-/m1/s1
InChIKeyGOLYMFSRAQLONC-FZKQIMNGSA-N
XLogP4.01
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.47
LogP ≤ 54.01
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-[6-(4-methylthiophen-3-yl)-3-pyridinyl]-1-azabicyclo[2.2.2]octan-3-amine?
The IUPAC name of (2R,3S)-2-methyl-N-[6-(4-methylthiophen-3-yl)-3-pyridinyl]-1-azabicyclo[2.2.2]octan-3-amine (CID 67491853) is (2R,3S)-2-methyl-N-[6-(4-methylthiophen-3-yl)-3-pyridinyl]-1-azabicyclo[2.2.2]octan-3-amine.
What is the SMILES notation for (2R,3S)-2-methyl-N-[6-(4-methylthiophen-3-yl)-3-pyridinyl]-1-azabicyclo[2.2.2]octan-3-amine?
The canonical SMILES for (2R,3S)-2-methyl-N-[6-(4-methylthiophen-3-yl)-3-pyridinyl]-1-azabicyclo[2.2.2]octan-3-amine is Cc1cscc1-c1ccc(N[C@H]2C3CCN(CC3)[C@@H]2C)cn1.
What is the InChIKey of (2R,3S)-2-methyl-N-[6-(4-methylthiophen-3-yl)-3-pyridinyl]-1-azabicyclo[2.2.2]octan-3-amine?
The InChIKey is GOLYMFSRAQLONC-FZKQIMNGSA-N. The full InChI is InChI=1S/C18H23N3S/c1-12-10-22-11-16(12)17-4-3-15(9-19-17)20-18-13(2)21-7-5-14(18)6-8-21/h3-4,9-11,13-14,18,20H,5-8H2,1-2H3/t13-,18-/m1/s1.
What are the key properties of (2R,3S)-2-methyl-N-[6-(4-methylthiophen-3-yl)-3-pyridinyl]-1-azabicyclo[2.2.2]octan-3-amine?
(2R,3S)-2-methyl-N-[6-(4-methylthiophen-3-yl)-3-pyridinyl]-1-azabicyclo[2.2.2]octan-3-amine has a molecular weight of 313.47 g/mol, XLogP of 4.01, 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-[6-(4-methylthiophen-3-yl)-3-pyridinyl]-1-azabicyclo[2.2.2]octan-3-amine is sourced from PubChem (CID 67491853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).