4-[(5-methoxy-1H-pyrrol-2-yl)sulfanyl]-N-[(3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]benzamide

C20H25N3O2S — CID 10133823

About 4-[(5-methoxy-1H-pyrrol-2-yl)sulfanyl]-N-[(3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]benzamide

4-[(5-methoxy-1H-pyrrol-2-yl)sulfanyl]-N-[(3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]benzamide (PubChem CID 10133823) has the molecular formula C20H25N3O2S and a molecular weight of 371.51 g/mol. Its IUPAC name is 4-[(5-methoxy-1H-pyrrol-2-yl)sulfanyl]-N-[(3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]benzamide.

Molecular Properties

• Compound Name: 4-[(5-methoxy-1H-pyrrol-2-yl)sulfanyl]-N-[(3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]benzamide
• PubChem CID: 10133823
• Molecular Formula: C20H25N3O2S
• Molecular Weight: 371.51 g/mol
• Exact Mass: 371.17
• IUPAC Name: 4-[(5-methoxy-1H-pyrrol-2-yl)sulfanyl]-N-[(3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]benzamide
• SMILES: COc1ccc(Sc2ccc(C(=O)N[C@@H]3C4CCN(CC4)C3C)cc2)[nH]1
• InChI: InChI=1S/C20H25N3O2S/c1-13-19(14-9-11-23(13)12-10-14)22-20(24)15-3-5-16(6-4-15)26-18-8-7-17(21-18)25-2/h3-8,13-14,19,21H,9-12H2,1-2H3,(H,22,24)/t13?,19-/m0/s1
• InChIKey: QGZBNRHEJUYUDL-YFKXAPIDSA-N
• XLogP: 3.39
• TPSA: 57.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	371.51
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[(5-methoxy-1H-pyrrol-2-yl)sulfanyl]-N-[(3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]benzamide?

The IUPAC name of 4-[(5-methoxy-1H-pyrrol-2-yl)sulfanyl]-N-[(3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]benzamide (CID 10133823) is 4-[(5-methoxy-1H-pyrrol-2-yl)sulfanyl]-N-[(3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]benzamide.

What is the SMILES notation for 4-[(5-methoxy-1H-pyrrol-2-yl)sulfanyl]-N-[(3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]benzamide?

The canonical SMILES for 4-[(5-methoxy-1H-pyrrol-2-yl)sulfanyl]-N-[(3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]benzamide is COc1ccc(Sc2ccc(C(=O)N[C@@H]3C4CCN(CC4)C3C)cc2)[nH]1.

What is the InChIKey of 4-[(5-methoxy-1H-pyrrol-2-yl)sulfanyl]-N-[(3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]benzamide?

The InChIKey is QGZBNRHEJUYUDL-YFKXAPIDSA-N. The full InChI is InChI=1S/C20H25N3O2S/c1-13-19(14-9-11-23(13)12-10-14)22-20(24)15-3-5-16(6-4-15)26-18-8-7-17(21-18)25-2/h3-8,13-14,19,21H,9-12H2,1-2H3,(H,22,24)/t13?,19-/m0/s1.

What are the key properties of 4-[(5-methoxy-1H-pyrrol-2-yl)sulfanyl]-N-[(3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]benzamide?

4-[(5-methoxy-1H-pyrrol-2-yl)sulfanyl]-N-[(3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]benzamide has a molecular weight of 371.51 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(5-methoxy-1H-pyrrol-2-yl)sulfanyl]-N-[(3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]benzamide is sourced from PubChem (CID 10133823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).