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

C21H25N3O2S — CID 22897032

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

4-[(4-methoxy-2-pyridinyl)sulfanyl]-N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]benzamide (PubChem CID 22897032) 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-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]benzamide.

Molecular Properties

• Compound Name: 4-[(4-methoxy-2-pyridinyl)sulfanyl]-N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]benzamide
• PubChem CID: 22897032
• Molecular Formula: C21H25N3O2S
• Molecular Weight: 383.52 g/mol
• Exact Mass: 383.17
• IUPAC Name: 4-[(4-methoxy-2-pyridinyl)sulfanyl]-N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]benzamide
• SMILES: COc1ccnc(Sc2ccc(C(=O)N[C@@H]3C4CCN(CC4)[C@H]3C)cc2)c1
• InChI: 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)/t14-,20-/m0/s1
• InChIKey: ASNGWLPDEUOWDD-XOBRGWDASA-N
• XLogP: 3.45
• TPSA: 54.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	383.52
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methoxy-2-pyridinyl)sulfanyl]-N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]benzamide?

The IUPAC name of 4-[(4-methoxy-2-pyridinyl)sulfanyl]-N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]benzamide (CID 22897032) is 4-[(4-methoxy-2-pyridinyl)sulfanyl]-N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]benzamide.

What is the SMILES notation for 4-[(4-methoxy-2-pyridinyl)sulfanyl]-N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]benzamide?

The canonical SMILES for 4-[(4-methoxy-2-pyridinyl)sulfanyl]-N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]benzamide is COc1ccnc(Sc2ccc(C(=O)N[C@@H]3C4CCN(CC4)[C@H]3C)cc2)c1.

What is the InChIKey of 4-[(4-methoxy-2-pyridinyl)sulfanyl]-N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]benzamide?

The InChIKey is ASNGWLPDEUOWDD-XOBRGWDASA-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)/t14-,20-/m0/s1.

What are the key properties of 4-[(4-methoxy-2-pyridinyl)sulfanyl]-N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]benzamide?

4-[(4-methoxy-2-pyridinyl)sulfanyl]-N-[(2S,3R)-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-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]benzamide is sourced from PubChem (CID 22897032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).