2-methylsulfanyl-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]benzamide

C21H25N3OS — CID 10429064

About 2-methylsulfanyl-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]benzamide

2-methylsulfanyl-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]benzamide (PubChem CID 10429064) has the molecular formula C21H25N3OS and a molecular weight of 367.52 g/mol. Its IUPAC name is 2-methylsulfanyl-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]benzamide.

Molecular Properties

• Compound Name: 2-methylsulfanyl-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]benzamide
• PubChem CID: 10429064
• Molecular Formula: C21H25N3OS
• Molecular Weight: 367.52 g/mol
• Exact Mass: 367.17
• IUPAC Name: 2-methylsulfanyl-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]benzamide
• SMILES: CSc1ccccc1C(=O)N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1
• InChI: InChI=1S/C21H25N3OS/c1-26-19-7-3-2-6-17(19)21(25)23-20-16-8-11-24(12-9-16)18(20)13-15-5-4-10-22-14-15/h2-7,10,14,16,18,20H,8-9,11-13H2,1H3,(H,23,25)/t18-,20+/m0/s1
• InChIKey: QPFQOENELWSKJW-AZUAARDMSA-N
• XLogP: 3.24
• TPSA: 45.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	367.52
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]benzamide?

The IUPAC name of 2-methylsulfanyl-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]benzamide (CID 10429064) is 2-methylsulfanyl-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]benzamide.

What is the SMILES notation for 2-methylsulfanyl-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]benzamide?

The canonical SMILES for 2-methylsulfanyl-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]benzamide is CSc1ccccc1C(=O)N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1.

What is the InChIKey of 2-methylsulfanyl-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]benzamide?

The InChIKey is QPFQOENELWSKJW-AZUAARDMSA-N. The full InChI is InChI=1S/C21H25N3OS/c1-26-19-7-3-2-6-17(19)21(25)23-20-16-8-11-24(12-9-16)18(20)13-15-5-4-10-22-14-15/h2-7,10,14,16,18,20H,8-9,11-13H2,1H3,(H,23,25)/t18-,20+/m0/s1.

What are the key properties of 2-methylsulfanyl-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]benzamide?

2-methylsulfanyl-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]benzamide has a molecular weight of 367.52 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylsulfanyl-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]benzamide is sourced from PubChem (CID 10429064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).