1-[2-[[5-[(5-acetyl-3-chlorothiophen-2-yl)methoxy]spiro[2H-furo[3,2-b]pyridine-3,3'-piperidine]-1'-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]ethanone

C32H33ClN4O5S — CID 174332144

About 1-[2-[[5-[(5-acetyl-3-chlorothiophen-2-yl)methoxy]spiro[2H-furo[3,2-b]pyridine-3,3'-piperidine]-1'-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]ethanone

1-[2-[[5-[(5-acetyl-3-chlorothiophen-2-yl)methoxy]spiro[2H-furo[3,2-b]pyridine-3,3'-piperidine]-1'-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]ethanone (PubChem CID 174332144) has the molecular formula C32H33ClN4O5S and a molecular weight of 621.16 g/mol. Its IUPAC name is 1-[2-[[5-[(5-acetyl-3-chlorothiophen-2-yl)methoxy]spiro[2H-furo[3,2-b]pyridine-3,3'-piperidine]-1'-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]ethanone.

Molecular Properties

• Compound Name: 1-[2-[[5-[(5-acetyl-3-chlorothiophen-2-yl)methoxy]spiro[2H-furo[3,2-b]pyridine-3,3'-piperidine]-1'-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]ethanone
• PubChem CID: 174332144
• Molecular Formula: C32H33ClN4O5S
• Molecular Weight: 621.16 g/mol
• Exact Mass: 620.19
• IUPAC Name: 1-[2-[[5-[(5-acetyl-3-chlorothiophen-2-yl)methoxy]spiro[2H-furo[3,2-b]pyridine-3,3'-piperidine]-1'-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]ethanone
• SMILES: CC(=O)c1ccc2nc(CN3CCCC4(COc5ccc(OCc6sc(C(C)=O)cc6Cl)nc54)C3)n(C[C@@H]3CCO3)c2c1
• InChI: InChI=1S/C32H33ClN4O5S/c1-19(38)21-4-5-24-25(12-21)37(14-22-8-11-40-22)29(34-24)15-36-10-3-9-32(17-36)18-42-26-6-7-30(35-31(26)32)41-16-28-23(33)13-27(43-28)20(2)39/h4-7,12-13,22H,3,8-11,14-18H2,1-2H3/t22-,32?/m0/s1
• InChIKey: NSNAZHHMBNUSNF-LCUARMQBSA-N
• XLogP: 5.85
• TPSA: 95.78 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.16
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[5-[(5-acetyl-3-chlorothiophen-2-yl)methoxy]spiro[2H-furo[3,2-b]pyridine-3,3'-piperidine]-1'-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]ethanone?

The IUPAC name of 1-[2-[[5-[(5-acetyl-3-chlorothiophen-2-yl)methoxy]spiro[2H-furo[3,2-b]pyridine-3,3'-piperidine]-1'-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]ethanone (CID 174332144) is 1-[2-[[5-[(5-acetyl-3-chlorothiophen-2-yl)methoxy]spiro[2H-furo[3,2-b]pyridine-3,3'-piperidine]-1'-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]ethanone.

What is the SMILES notation for 1-[2-[[5-[(5-acetyl-3-chlorothiophen-2-yl)methoxy]spiro[2H-furo[3,2-b]pyridine-3,3'-piperidine]-1'-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]ethanone?

The canonical SMILES for 1-[2-[[5-[(5-acetyl-3-chlorothiophen-2-yl)methoxy]spiro[2H-furo[3,2-b]pyridine-3,3'-piperidine]-1'-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]ethanone is CC(=O)c1ccc2nc(CN3CCCC4(COc5ccc(OCc6sc(C(C)=O)cc6Cl)nc54)C3)n(C[C@@H]3CCO3)c2c1.

What is the InChIKey of 1-[2-[[5-[(5-acetyl-3-chlorothiophen-2-yl)methoxy]spiro[2H-furo[3,2-b]pyridine-3,3'-piperidine]-1'-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]ethanone?

The InChIKey is NSNAZHHMBNUSNF-LCUARMQBSA-N. The full InChI is InChI=1S/C32H33ClN4O5S/c1-19(38)21-4-5-24-25(12-21)37(14-22-8-11-40-22)29(34-24)15-36-10-3-9-32(17-36)18-42-26-6-7-30(35-31(26)32)41-16-28-23(33)13-27(43-28)20(2)39/h4-7,12-13,22H,3,8-11,14-18H2,1-2H3/t22-,32?/m0/s1.

What are the key properties of 1-[2-[[5-[(5-acetyl-3-chlorothiophen-2-yl)methoxy]spiro[2H-furo[3,2-b]pyridine-3,3'-piperidine]-1'-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]ethanone?

1-[2-[[5-[(5-acetyl-3-chlorothiophen-2-yl)methoxy]spiro[2H-furo[3,2-b]pyridine-3,3'-piperidine]-1'-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]ethanone has a molecular weight of 621.16 g/mol, XLogP of 5.85, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[5-[(5-acetyl-3-chlorothiophen-2-yl)methoxy]spiro[2H-furo[3,2-b]pyridine-3,3'-piperidine]-1'-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]ethanone is sourced from PubChem (CID 174332144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).