2-methyl-N-[6-(4-methylthiophen-3-yl)pyridazin-3-yl]-1-azabicyclo[2.2.2]octan-3-amine

C17H22N4S — CID 77301934

IUPAC2-methyl-N-[6-(4-methylthiophen-3-yl)pyridazin-3-yl]-1-azabicyclo[2.2.2]octan-3-amine
SMILESCc1cscc1-c1ccc(NC2C3CCN(CC3)C2C)nn1
InChIInChI=1S/C17H22N4S/c1-11-9-22-10-14(11)15-3-4-16(20-19-15)18-17-12(2)21-7-5-13(17)6-8-21/h3-4,9-10,12-13,17H,5-8H2,1-2H3,(H,18,20)
InChIKeyHYKPTPXDJJWUCJ-UHFFFAOYSA-N
MW314.46 g/mol
LogP3.41
Rot. Bonds3

About 2-methyl-N-[6-(4-methylthiophen-3-yl)pyridazin-3-yl]-1-azabicyclo[2.2.2]octan-3-amine

2-methyl-N-[6-(4-methylthiophen-3-yl)pyridazin-3-yl]-1-azabicyclo[2.2.2]octan-3-amine (PubChem CID 77301934) has the molecular formula C17H22N4S and a molecular weight of 314.46 g/mol. Its IUPAC name is 2-methyl-N-[6-(4-methylthiophen-3-yl)pyridazin-3-yl]-1-azabicyclo[2.2.2]octan-3-amine.

Molecular Properties

Compound Name2-methyl-N-[6-(4-methylthiophen-3-yl)pyridazin-3-yl]-1-azabicyclo[2.2.2]octan-3-amine
PubChem CID77301934
Molecular FormulaC17H22N4S
Molecular Weight314.46 g/mol
Exact Mass314.16
IUPAC Name2-methyl-N-[6-(4-methylthiophen-3-yl)pyridazin-3-yl]-1-azabicyclo[2.2.2]octan-3-amine
SMILESCc1cscc1-c1ccc(NC2C3CCN(CC3)C2C)nn1
InChIInChI=1S/C17H22N4S/c1-11-9-22-10-14(11)15-3-4-16(20-19-15)18-17-12(2)21-7-5-13(17)6-8-21/h3-4,9-10,12-13,17H,5-8H2,1-2H3,(H,18,20)
InChIKeyHYKPTPXDJJWUCJ-UHFFFAOYSA-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

Analyze 2-methyl-N-[6-(4-methylthiophen-3-yl)pyridazin-3-yl]-1-azabicyclo[2.2.2]octan-3-amine with MolForge

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Related Compounds

(2R,3S)-2-methyl-N-[6-(4-methylthiophen-3-yl)-3-pyridinyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 67491853
(2R,3S)-2-methyl-N-[6-(5-methylthiophen-2-yl)pyridazin-3-yl]-1-azabicyclo[2.2.2]octan-3-amine
CID 67491963
(2R,3S)-N-[6-(3,5-dimethylphenyl)pyridazin-3-yl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine
CID 67491864
(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)-N-[6-(furan-3-yl)pyridazin-3-yl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine
CID 91003209
(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)-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,3R)-N-[5-(2,3-difluoro-4-methylphenyl)-2-pyridinyl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine
CID 91482454
(2R,3S)-2-methyl-N-[5-(3-methylphenyl)-2-pyridinyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 67492165
(2R,3S)-2-methyl-N-(5-thiophen-2-yl-2-pyridinyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 67491859

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[6-(4-methylthiophen-3-yl)pyridazin-3-yl]-1-azabicyclo[2.2.2]octan-3-amine?
The IUPAC name of 2-methyl-N-[6-(4-methylthiophen-3-yl)pyridazin-3-yl]-1-azabicyclo[2.2.2]octan-3-amine (CID 77301934) is 2-methyl-N-[6-(4-methylthiophen-3-yl)pyridazin-3-yl]-1-azabicyclo[2.2.2]octan-3-amine.
What is the SMILES notation for 2-methyl-N-[6-(4-methylthiophen-3-yl)pyridazin-3-yl]-1-azabicyclo[2.2.2]octan-3-amine?
The canonical SMILES for 2-methyl-N-[6-(4-methylthiophen-3-yl)pyridazin-3-yl]-1-azabicyclo[2.2.2]octan-3-amine is Cc1cscc1-c1ccc(NC2C3CCN(CC3)C2C)nn1.
What is the InChIKey of 2-methyl-N-[6-(4-methylthiophen-3-yl)pyridazin-3-yl]-1-azabicyclo[2.2.2]octan-3-amine?
The InChIKey is HYKPTPXDJJWUCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4S/c1-11-9-22-10-14(11)15-3-4-16(20-19-15)18-17-12(2)21-7-5-13(17)6-8-21/h3-4,9-10,12-13,17H,5-8H2,1-2H3,(H,18,20).
What are the key properties of 2-methyl-N-[6-(4-methylthiophen-3-yl)pyridazin-3-yl]-1-azabicyclo[2.2.2]octan-3-amine?
2-methyl-N-[6-(4-methylthiophen-3-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 2-methyl-N-[6-(4-methylthiophen-3-yl)pyridazin-3-yl]-1-azabicyclo[2.2.2]octan-3-amine is sourced from PubChem (CID 77301934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).