(2R,3S)-2-methyl-N-[6-(5-methylthiophen-2-yl)pyridazin-3-yl]-1-azabicyclo[2.2.2]octan-3-amine

C17H22N4S — CID 67491963

IUPAC(2R,3S)-2-methyl-N-[6-(5-methylthiophen-2-yl)pyridazin-3-yl]-1-azabicyclo[2.2.2]octan-3-amine
SMILESCc1ccc(-c2ccc(N[C@H]3C4CCN(CC4)[C@@H]3C)nn2)s1
InChIInChI=1S/C17H22N4S/c1-11-3-5-15(22-11)14-4-6-16(20-19-14)18-17-12(2)21-9-7-13(17)8-10-21/h3-6,12-13,17H,7-10H2,1-2H3,(H,18,20)/t12-,17-/m1/s1
InChIKeyCGTYHDRZNZIFHE-SJKOYZFVSA-N
MW314.46 g/mol
LogP3.41
Rot. Bonds3

About (2R,3S)-2-methyl-N-[6-(5-methylthiophen-2-yl)pyridazin-3-yl]-1-azabicyclo[2.2.2]octan-3-amine

(2R,3S)-2-methyl-N-[6-(5-methylthiophen-2-yl)pyridazin-3-yl]-1-azabicyclo[2.2.2]octan-3-amine (PubChem CID 67491963) has the molecular formula C17H22N4S and a molecular weight of 314.46 g/mol. Its IUPAC name is (2R,3S)-2-methyl-N-[6-(5-methylthiophen-2-yl)pyridazin-3-yl]-1-azabicyclo[2.2.2]octan-3-amine.

Molecular Properties

Compound Name(2R,3S)-2-methyl-N-[6-(5-methylthiophen-2-yl)pyridazin-3-yl]-1-azabicyclo[2.2.2]octan-3-amine
PubChem CID67491963
Molecular FormulaC17H22N4S
Molecular Weight314.46 g/mol
Exact Mass314.16
IUPAC Name(2R,3S)-2-methyl-N-[6-(5-methylthiophen-2-yl)pyridazin-3-yl]-1-azabicyclo[2.2.2]octan-3-amine
SMILESCc1ccc(-c2ccc(N[C@H]3C4CCN(CC4)[C@@H]3C)nn2)s1
InChIInChI=1S/C17H22N4S/c1-11-3-5-15(22-11)14-4-6-16(20-19-14)18-17-12(2)21-9-7-13(17)8-10-21/h3-6,12-13,17H,7-10H2,1-2H3,(H,18,20)/t12-,17-/m1/s1
InChIKeyCGTYHDRZNZIFHE-SJKOYZFVSA-N
XLogP3.41
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.46
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,3S)-N-[6-(3,5-dimethylphenyl)pyridazin-3-yl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine
CID 67491864
2-methyl-N-[6-(4-methylthiophen-3-yl)pyridazin-3-yl]-1-azabicyclo[2.2.2]octan-3-amine
CID 77301934
(2R,3S)-2-methyl-N-[6-(2-methyl-1,3-benzothiazol-5-yl)pyridazin-3-yl]-1-azabicyclo[2.2.2]octan-3-amine
CID 67492086
(2R,3R)-N-[6-(furan-3-yl)pyridazin-3-yl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine
CID 91003209
(2R,3R)-N-[6-(3-fluoro-4-methylphenyl)pyridazin-3-yl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine
CID 90928452
(2R,3R)-2-methyl-N-[6-(4-methylsulfonylphenyl)pyridazin-3-yl]-1-azabicyclo[2.2.2]octan-3-amine
CID 91179773
(2R,3R)-N-[6-(1H-indol-6-yl)pyridazin-3-yl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine
CID 90994527
(2R,3S)-N-[6-(1H-indol-5-yl)pyridazin-3-yl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine
CID 67491998
(2R,3S)-2-methyl-N-(5-thiophen-2-yl-2-pyridinyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 67491859
(2R,3S)-2-methyl-N-[6-(4-methylthiophen-3-yl)-3-pyridinyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 67491853
(2R,3S)-N-[6-(3,5-dimethylphenyl)-3-pyridinyl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine
CID 67491795
(2R,3R)-N-[5-(2,3-difluoro-4-methylphenyl)-2-pyridinyl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine
CID 91482454

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-methyl-N-[6-(5-methylthiophen-2-yl)pyridazin-3-yl]-1-azabicyclo[2.2.2]octan-3-amine?
The IUPAC name of (2R,3S)-2-methyl-N-[6-(5-methylthiophen-2-yl)pyridazin-3-yl]-1-azabicyclo[2.2.2]octan-3-amine (CID 67491963) is (2R,3S)-2-methyl-N-[6-(5-methylthiophen-2-yl)pyridazin-3-yl]-1-azabicyclo[2.2.2]octan-3-amine.
What is the SMILES notation for (2R,3S)-2-methyl-N-[6-(5-methylthiophen-2-yl)pyridazin-3-yl]-1-azabicyclo[2.2.2]octan-3-amine?
The canonical SMILES for (2R,3S)-2-methyl-N-[6-(5-methylthiophen-2-yl)pyridazin-3-yl]-1-azabicyclo[2.2.2]octan-3-amine is Cc1ccc(-c2ccc(N[C@H]3C4CCN(CC4)[C@@H]3C)nn2)s1.
What is the InChIKey of (2R,3S)-2-methyl-N-[6-(5-methylthiophen-2-yl)pyridazin-3-yl]-1-azabicyclo[2.2.2]octan-3-amine?
The InChIKey is CGTYHDRZNZIFHE-SJKOYZFVSA-N. The full InChI is InChI=1S/C17H22N4S/c1-11-3-5-15(22-11)14-4-6-16(20-19-14)18-17-12(2)21-9-7-13(17)8-10-21/h3-6,12-13,17H,7-10H2,1-2H3,(H,18,20)/t12-,17-/m1/s1.
What are the key properties of (2R,3S)-2-methyl-N-[6-(5-methylthiophen-2-yl)pyridazin-3-yl]-1-azabicyclo[2.2.2]octan-3-amine?
(2R,3S)-2-methyl-N-[6-(5-methylthiophen-2-yl)pyridazin-3-yl]-1-azabicyclo[2.2.2]octan-3-amine has a molecular weight of 314.46 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-methyl-N-[6-(5-methylthiophen-2-yl)pyridazin-3-yl]-1-azabicyclo[2.2.2]octan-3-amine is sourced from PubChem (CID 67491963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).