4-methylsulfanyl-2-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]aniline

C20H25N3S — CID 141325762

IUPAC4-methylsulfanyl-2-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]aniline
SMILESCSc1ccc(N)c(C2C3CCN(CC3)C2Cc2cccnc2)c1
InChIInChI=1S/C20H25N3S/c1-24-16-4-5-18(21)17(12-16)20-15-6-9-23(10-7-15)19(20)11-14-3-2-8-22-13-14/h2-5,8,12-13,15,19-20H,6-7,9-11,21H2,1H3
InChIKeyMHXAOWAQUIOPRB-UHFFFAOYSA-N
MW339.51 g/mol
LogP3.81
Rot. Bonds4

About 4-methylsulfanyl-2-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]aniline

4-methylsulfanyl-2-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]aniline (PubChem CID 141325762) has the molecular formula C20H25N3S and a molecular weight of 339.51 g/mol. Its IUPAC name is 4-methylsulfanyl-2-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]aniline.

Molecular Properties

Compound Name4-methylsulfanyl-2-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]aniline
PubChem CID141325762
Molecular FormulaC20H25N3S
Molecular Weight339.51 g/mol
Exact Mass339.18
IUPAC Name4-methylsulfanyl-2-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]aniline
SMILESCSc1ccc(N)c(C2C3CCN(CC3)C2Cc2cccnc2)c1
InChIInChI=1S/C20H25N3S/c1-24-16-4-5-18(21)17(12-16)20-15-6-9-23(10-7-15)19(20)11-14-3-2-8-22-13-14/h2-5,8,12-13,15,19-20H,6-7,9-11,21H2,1H3
InChIKeyMHXAOWAQUIOPRB-UHFFFAOYSA-N
XLogP3.81
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.51
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

CID 87950120
CID 87950120
(2S,3S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-ol
CID 52988001
3-(1-benzofuran-2-yl)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octane
CID 71147626
3-benzo[e][1]benzofuran-2-yl-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octane
CID 141325764
2-methylsulfanyl-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]benzamide
CID 10429064
2-(1H-indol-5-yl)-5-[[(2R,3S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1,3,4-thiadiazole
CID 171350013
1-(4-methylphenyl)-1-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea
CID 140510089
3,5-difluoro-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]benzamide;hydrochloride
CID 46847423
[(2S,3S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl] N-(4-fluorophenyl)carbamate
CID 10066786
phosphoric acid;N-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzofuran-2-carboxamide
CID 66757395
2-methyl-2-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]-3H-1-benzofuran-4-carboxamide
CID 141224270
1-(3-methoxyphenyl)-3-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea
CID 25000593

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-2-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]aniline?
The IUPAC name of 4-methylsulfanyl-2-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]aniline (CID 141325762) is 4-methylsulfanyl-2-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]aniline.
What is the SMILES notation for 4-methylsulfanyl-2-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]aniline?
The canonical SMILES for 4-methylsulfanyl-2-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]aniline is CSc1ccc(N)c(C2C3CCN(CC3)C2Cc2cccnc2)c1.
What is the InChIKey of 4-methylsulfanyl-2-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]aniline?
The InChIKey is MHXAOWAQUIOPRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3S/c1-24-16-4-5-18(21)17(12-16)20-15-6-9-23(10-7-15)19(20)11-14-3-2-8-22-13-14/h2-5,8,12-13,15,19-20H,6-7,9-11,21H2,1H3.
What are the key properties of 4-methylsulfanyl-2-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]aniline?
4-methylsulfanyl-2-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]aniline has a molecular weight of 339.51 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-2-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]aniline is sourced from PubChem (CID 141325762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).