1-[5-[[6-[1-[[6-methyl-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]thiophen-2-yl]ethanone

C30H34N4O3S — CID 174332180

About 1-[5-[[6-[1-[[6-methyl-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]thiophen-2-yl]ethanone

1-[5-[[6-[1-[[6-methyl-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]thiophen-2-yl]ethanone (PubChem CID 174332180) has the molecular formula C30H34N4O3S and a molecular weight of 530.69 g/mol. Its IUPAC name is 1-[5-[[6-[1-[[6-methyl-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]thiophen-2-yl]ethanone.

Molecular Properties

• Compound Name: 1-[5-[[6-[1-[[6-methyl-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]thiophen-2-yl]ethanone
• PubChem CID: 174332180
• Molecular Formula: C30H34N4O3S
• Molecular Weight: 530.69 g/mol
• Exact Mass: 530.24
• IUPAC Name: 1-[5-[[6-[1-[[6-methyl-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]thiophen-2-yl]ethanone
• SMILES: CC(=O)c1ccc(COc2cccc(C3CCN(Cc4nc5ccc(C)cc5n4C[C@@H]4CCO4)CC3)n2)s1
• InChI: InChI=1S/C30H34N4O3S/c1-20-6-8-26-27(16-20)34(17-23-12-15-36-23)29(31-26)18-33-13-10-22(11-14-33)25-4-3-5-30(32-25)37-19-24-7-9-28(38-24)21(2)35/h3-9,16,22-23H,10-15,17-19H2,1-2H3/t23-/m0/s1
• InChIKey: RBFPROCAJGGNBQ-QHCPKHFHSA-N
• XLogP: 5.75
• TPSA: 69.48 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.69
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[5-[[6-[1-[[6-methyl-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]thiophen-2-yl]ethanone?

The IUPAC name of 1-[5-[[6-[1-[[6-methyl-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]thiophen-2-yl]ethanone (CID 174332180) is 1-[5-[[6-[1-[[6-methyl-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]thiophen-2-yl]ethanone.

What is the SMILES notation for 1-[5-[[6-[1-[[6-methyl-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]thiophen-2-yl]ethanone?

The canonical SMILES for 1-[5-[[6-[1-[[6-methyl-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]thiophen-2-yl]ethanone is CC(=O)c1ccc(COc2cccc(C3CCN(Cc4nc5ccc(C)cc5n4C[C@@H]4CCO4)CC3)n2)s1.

What is the InChIKey of 1-[5-[[6-[1-[[6-methyl-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]thiophen-2-yl]ethanone?

The InChIKey is RBFPROCAJGGNBQ-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H34N4O3S/c1-20-6-8-26-27(16-20)34(17-23-12-15-36-23)29(31-26)18-33-13-10-22(11-14-33)25-4-3-5-30(32-25)37-19-24-7-9-28(38-24)21(2)35/h3-9,16,22-23H,10-15,17-19H2,1-2H3/t23-/m0/s1.

What are the key properties of 1-[5-[[6-[1-[[6-methyl-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]thiophen-2-yl]ethanone?

1-[5-[[6-[1-[[6-methyl-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]thiophen-2-yl]ethanone has a molecular weight of 530.69 g/mol, XLogP of 5.75, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[[6-[1-[[6-methyl-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]thiophen-2-yl]ethanone is sourced from PubChem (CID 174332180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).