4-[(4-methoxy-2-pyridinyl)sulfanyl]-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzamide

C21H25N3O2S — CID 18383418

IUPAC4-[(4-methoxy-2-pyridinyl)sulfanyl]-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzamide
SMILESCOc1ccnc(Sc2ccc(C(=O)NC3C4CCN(CC4)C3C)cc2)c1
InChIInChI=1S/C21H25N3O2S/c1-14-20(15-8-11-24(14)12-9-15)23-21(25)16-3-5-18(6-4-16)27-19-13-17(26-2)7-10-22-19/h3-7,10,13-15,20H,8-9,11-12H2,1-2H3,(H,23,25)
InChIKeyASNGWLPDEUOWDD-UHFFFAOYSA-N
MW383.52 g/mol
LogP3.45
Rot. Bonds5

About 4-[(4-methoxy-2-pyridinyl)sulfanyl]-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzamide

4-[(4-methoxy-2-pyridinyl)sulfanyl]-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzamide (PubChem CID 18383418) has the molecular formula C21H25N3O2S and a molecular weight of 383.52 g/mol. Its IUPAC name is 4-[(4-methoxy-2-pyridinyl)sulfanyl]-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzamide.

Molecular Properties

Compound Name4-[(4-methoxy-2-pyridinyl)sulfanyl]-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzamide
PubChem CID18383418
Molecular FormulaC21H25N3O2S
Molecular Weight383.52 g/mol
Exact Mass383.17
IUPAC Name4-[(4-methoxy-2-pyridinyl)sulfanyl]-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzamide
SMILESCOc1ccnc(Sc2ccc(C(=O)NC3C4CCN(CC4)C3C)cc2)c1
InChIInChI=1S/C21H25N3O2S/c1-14-20(15-8-11-24(14)12-9-15)23-21(25)16-3-5-18(6-4-16)27-19-13-17(26-2)7-10-22-19/h3-7,10,13-15,20H,8-9,11-12H2,1-2H3,(H,23,25)
InChIKeyASNGWLPDEUOWDD-UHFFFAOYSA-N
XLogP3.45
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[(4-methoxy-2-pyridinyl)sulfanyl]-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzamide with MolForge

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Related Compounds

4-[(4-methoxy-2-pyridinyl)sulfanyl]-N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]benzamide
CID 22897032
4-[(5-methoxy-2-pyridinyl)sulfanyl]-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzamide
CID 18383251
4-[(4-cyano-2-pyridinyl)sulfanyl]-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzamide
CID 18383241
4-[(5-methoxy-1,2-oxazol-3-yl)sulfanyl]-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzamide
CID 18383598
4-(4-acetylphenyl)sulfanyl-N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]benzamide
CID 22897021
4-[(5-acetamido-2-pyridinyl)sulfanyl]-N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]benzamide
CID 22897186
4-(2-methoxyphenyl)sulfanyl-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzamide
CID 10177968
4-[(5-methoxy-1H-pyrrol-2-yl)sulfanyl]-N-[(3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]benzamide
CID 10133823
4-[(5-acetamido-1,2-oxazol-3-yl)sulfanyl]-N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]benzamide
CID 22897053
4-(3-acetamidophenyl)sulfanyl-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzamide
CID 18383586
4-[(2-cyano-1,3-thiazol-5-yl)sulfanyl]-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzamide
CID 18383248
N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-4-(5-methylfuran-2-yl)sulfanylbenzamide
CID 22897082

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methoxy-2-pyridinyl)sulfanyl]-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzamide?
The IUPAC name of 4-[(4-methoxy-2-pyridinyl)sulfanyl]-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzamide (CID 18383418) is 4-[(4-methoxy-2-pyridinyl)sulfanyl]-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzamide.
What is the SMILES notation for 4-[(4-methoxy-2-pyridinyl)sulfanyl]-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzamide?
The canonical SMILES for 4-[(4-methoxy-2-pyridinyl)sulfanyl]-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzamide is COc1ccnc(Sc2ccc(C(=O)NC3C4CCN(CC4)C3C)cc2)c1.
What is the InChIKey of 4-[(4-methoxy-2-pyridinyl)sulfanyl]-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzamide?
The InChIKey is ASNGWLPDEUOWDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2S/c1-14-20(15-8-11-24(14)12-9-15)23-21(25)16-3-5-18(6-4-16)27-19-13-17(26-2)7-10-22-19/h3-7,10,13-15,20H,8-9,11-12H2,1-2H3,(H,23,25).
What are the key properties of 4-[(4-methoxy-2-pyridinyl)sulfanyl]-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzamide?
4-[(4-methoxy-2-pyridinyl)sulfanyl]-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzamide has a molecular weight of 383.52 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methoxy-2-pyridinyl)sulfanyl]-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzamide is sourced from PubChem (CID 18383418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).