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

C26H46N4O4S — CID 143632337

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

N-[[1-[3-(dimethylamino)propyl]piperidin-4-yl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methylacetamide (PubChem CID 143632337) has the molecular formula C26H46N4O4S and a molecular weight of 510.75 g/mol. Its IUPAC name is N-[[1-[3-(dimethylamino)propyl]piperidin-4-yl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methylacetamide.

Molecular Properties

• Compound Name: N-[[1-[3-(dimethylamino)propyl]piperidin-4-yl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methylacetamide
• PubChem CID: 143632337
• Molecular Formula: C26H46N4O4S
• Molecular Weight: 510.75 g/mol
• Exact Mass: 510.32
• IUPAC Name: N-[[1-[3-(dimethylamino)propyl]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(CCCN(C)C)CC2)c(C)c1
• InChI: InChI=1S/C26H46N4O4S/c1-21-17-24(33-7)18-22(2)26(21)35(32)29(6)15-16-34-20-25(31)28(5)19-23-9-13-30(14-10-23)12-8-11-27(3)4/h17-18,23H,8-16,19-20H2,1-7H3
• InChIKey: RBUUIQKALDFBHF-UHFFFAOYSA-N
• XLogP: 2.41
• TPSA: 65.56 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.75
LogP ≤ 5	2.41
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)propyl]piperidin-4-yl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methylacetamide?

The IUPAC name of N-[[1-[3-(dimethylamino)propyl]piperidin-4-yl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methylacetamide (CID 143632337) is N-[[1-[3-(dimethylamino)propyl]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)propyl]piperidin-4-yl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methylacetamide?

The canonical SMILES for N-[[1-[3-(dimethylamino)propyl]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(CCCN(C)C)CC2)c(C)c1.

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

The InChIKey is RBUUIQKALDFBHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46N4O4S/c1-21-17-24(33-7)18-22(2)26(21)35(32)29(6)15-16-34-20-25(31)28(5)19-23-9-13-30(14-10-23)12-8-11-27(3)4/h17-18,23H,8-16,19-20H2,1-7H3.

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

N-[[1-[3-(dimethylamino)propyl]piperidin-4-yl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methylacetamide has a molecular weight of 510.75 g/mol, XLogP of 2.41, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-[3-(dimethylamino)propyl]piperidin-4-yl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methylacetamide is sourced from PubChem (CID 143632337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).