1-[(1S,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethanone

C20H28N4O2S — CID 133131221

About 1-[(1S,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethanone

1-[(1S,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethanone (PubChem CID 133131221) has the molecular formula C20H28N4O2S and a molecular weight of 388.54 g/mol. Its IUPAC name is 1-[(1S,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethanone.

Molecular Properties

• Compound Name: 1-[(1S,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethanone
• PubChem CID: 133131221
• Molecular Formula: C20H28N4O2S
• Molecular Weight: 388.54 g/mol
• Exact Mass: 388.19
• IUPAC Name: 1-[(1S,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethanone
• SMILES: COCCN1C[C@@H]2CC[C@H]1CN(C(=O)CSc1nc3ccc(C)cc3[nH]1)C2
• InChI: InChI=1S/C20H28N4O2S/c1-14-3-6-17-18(9-14)22-20(21-17)27-13-19(25)24-11-15-4-5-16(12-24)23(10-15)7-8-26-2/h3,6,9,15-16H,4-5,7-8,10-13H2,1-2H3,(H,21,22)/t15-,16-/m0/s1
• InChIKey: ZSLRTNIWIXMSFO-HOTGVXAUSA-N
• XLogP: 2.53
• TPSA: 61.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	388.54
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethanone?

The IUPAC name of 1-[(1S,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethanone (CID 133131221) is 1-[(1S,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethanone.

What is the SMILES notation for 1-[(1S,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethanone?

The canonical SMILES for 1-[(1S,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethanone is COCCN1C[C@@H]2CC[C@H]1CN(C(=O)CSc1nc3ccc(C)cc3[nH]1)C2.

What is the InChIKey of 1-[(1S,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethanone?

The InChIKey is ZSLRTNIWIXMSFO-HOTGVXAUSA-N. The full InChI is InChI=1S/C20H28N4O2S/c1-14-3-6-17-18(9-14)22-20(21-17)27-13-19(25)24-11-15-4-5-16(12-24)23(10-15)7-8-26-2/h3,6,9,15-16H,4-5,7-8,10-13H2,1-2H3,(H,21,22)/t15-,16-/m0/s1.

What are the key properties of 1-[(1S,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethanone?

1-[(1S,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethanone has a molecular weight of 388.54 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethanone is sourced from PubChem (CID 133131221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).