N-[[1-[3-(dimethylamino)propanoyl]piperidin-4-yl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methylacetamide

C26H44N4O5S — CID 143631858

About N-[[1-[3-(dimethylamino)propanoyl]piperidin-4-yl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methylacetamide

N-[[1-[3-(dimethylamino)propanoyl]piperidin-4-yl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methylacetamide (PubChem CID 143631858) has the molecular formula C26H44N4O5S and a molecular weight of 524.73 g/mol. Its IUPAC name is N-[[1-[3-(dimethylamino)propanoyl]piperidin-4-yl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methylacetamide.

Molecular Properties

• Compound Name: N-[[1-[3-(dimethylamino)propanoyl]piperidin-4-yl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methylacetamide
• PubChem CID: 143631858
• Molecular Formula: C26H44N4O5S
• Molecular Weight: 524.73 g/mol
• Exact Mass: 524.30
• IUPAC Name: N-[[1-[3-(dimethylamino)propanoyl]piperidin-4-yl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methylacetamide
• SMILES: COc1cc(C)c(S(=O)N(C)CCOCC(=O)N(C)CC2CCN(C(=O)CCN(C)C)CC2)c(C)c1
• InChI: InChI=1S/C26H44N4O5S/c1-20-16-23(34-7)17-21(2)26(20)36(33)29(6)14-15-35-19-25(32)28(5)18-22-8-12-30(13-9-22)24(31)10-11-27(3)4/h16-17,22H,8-15,18-19H2,1-7H3
• InChIKey: IQSSTNVAULVLMD-UHFFFAOYSA-N
• XLogP: 1.93
• TPSA: 82.63 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.73
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[1-[3-(dimethylamino)propanoyl]piperidin-4-yl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methylacetamide?

The IUPAC name of N-[[1-[3-(dimethylamino)propanoyl]piperidin-4-yl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methylacetamide (CID 143631858) is N-[[1-[3-(dimethylamino)propanoyl]piperidin-4-yl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methylacetamide.

What is the SMILES notation for N-[[1-[3-(dimethylamino)propanoyl]piperidin-4-yl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methylacetamide?

The canonical SMILES for N-[[1-[3-(dimethylamino)propanoyl]piperidin-4-yl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methylacetamide is COc1cc(C)c(S(=O)N(C)CCOCC(=O)N(C)CC2CCN(C(=O)CCN(C)C)CC2)c(C)c1.

What is the InChIKey of N-[[1-[3-(dimethylamino)propanoyl]piperidin-4-yl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methylacetamide?

The InChIKey is IQSSTNVAULVLMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44N4O5S/c1-20-16-23(34-7)17-21(2)26(20)36(33)29(6)14-15-35-19-25(32)28(5)18-22-8-12-30(13-9-22)24(31)10-11-27(3)4/h16-17,22H,8-15,18-19H2,1-7H3.

What are the key properties of N-[[1-[3-(dimethylamino)propanoyl]piperidin-4-yl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methylacetamide?

N-[[1-[3-(dimethylamino)propanoyl]piperidin-4-yl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methylacetamide has a molecular weight of 524.73 g/mol, XLogP of 1.93, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-[3-(dimethylamino)propanoyl]piperidin-4-yl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methylacetamide is sourced from PubChem (CID 143631858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).