N-[2-[2-[2-[2-[5-(3,4-diaminothiolan-2-yl)pentylamino]ethoxy]ethoxy]ethoxy]ethyl]-2-(methylideneamino)oxyacetamide

C20H41N5O5S — CID 89008096

About N-[2-[2-[2-[2-[5-(3,4-diaminothiolan-2-yl)pentylamino]ethoxy]ethoxy]ethoxy]ethyl]-2-(methylideneamino)oxyacetamide

N-[2-[2-[2-[2-[5-(3,4-diaminothiolan-2-yl)pentylamino]ethoxy]ethoxy]ethoxy]ethyl]-2-(methylideneamino)oxyacetamide (PubChem CID 89008096) has the molecular formula C20H41N5O5S and a molecular weight of 463.65 g/mol. Its IUPAC name is N-[2-[2-[2-[2-[5-(3,4-diaminothiolan-2-yl)pentylamino]ethoxy]ethoxy]ethoxy]ethyl]-2-(methylideneamino)oxyacetamide.

Molecular Properties

• Compound Name: N-[2-[2-[2-[2-[5-(3,4-diaminothiolan-2-yl)pentylamino]ethoxy]ethoxy]ethoxy]ethyl]-2-(methylideneamino)oxyacetamide
• PubChem CID: 89008096
• Molecular Formula: C20H41N5O5S
• Molecular Weight: 463.65 g/mol
• Exact Mass: 463.28
• IUPAC Name: N-[2-[2-[2-[2-[5-(3,4-diaminothiolan-2-yl)pentylamino]ethoxy]ethoxy]ethoxy]ethyl]-2-(methylideneamino)oxyacetamide
• SMILES: C=NOCC(=O)NCCOCCOCCOCCNCCCCCC1SCC(N)C1N
• InChI: InChI=1S/C20H41N5O5S/c1-23-30-15-19(26)25-8-10-28-12-14-29-13-11-27-9-7-24-6-4-2-3-5-18-20(22)17(21)16-31-18/h17-18,20,24H,1-16,21-22H2,(H,25,26)
• InChIKey: LFQFOSOBNUPKQU-UHFFFAOYSA-N
• XLogP: -0.30
• TPSA: 142.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.65
LogP ≤ 5	-0.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[2-[5-(3,4-diaminothiolan-2-yl)pentylamino]ethoxy]ethoxy]ethoxy]ethyl]-2-(methylideneamino)oxyacetamide?

The IUPAC name of N-[2-[2-[2-[2-[5-(3,4-diaminothiolan-2-yl)pentylamino]ethoxy]ethoxy]ethoxy]ethyl]-2-(methylideneamino)oxyacetamide (CID 89008096) is N-[2-[2-[2-[2-[5-(3,4-diaminothiolan-2-yl)pentylamino]ethoxy]ethoxy]ethoxy]ethyl]-2-(methylideneamino)oxyacetamide.

What is the SMILES notation for N-[2-[2-[2-[2-[5-(3,4-diaminothiolan-2-yl)pentylamino]ethoxy]ethoxy]ethoxy]ethyl]-2-(methylideneamino)oxyacetamide?

The canonical SMILES for N-[2-[2-[2-[2-[5-(3,4-diaminothiolan-2-yl)pentylamino]ethoxy]ethoxy]ethoxy]ethyl]-2-(methylideneamino)oxyacetamide is C=NOCC(=O)NCCOCCOCCOCCNCCCCCC1SCC(N)C1N.

What is the InChIKey of N-[2-[2-[2-[2-[5-(3,4-diaminothiolan-2-yl)pentylamino]ethoxy]ethoxy]ethoxy]ethyl]-2-(methylideneamino)oxyacetamide?

The InChIKey is LFQFOSOBNUPKQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H41N5O5S/c1-23-30-15-19(26)25-8-10-28-12-14-29-13-11-27-9-7-24-6-4-2-3-5-18-20(22)17(21)16-31-18/h17-18,20,24H,1-16,21-22H2,(H,25,26).

What are the key properties of N-[2-[2-[2-[2-[5-(3,4-diaminothiolan-2-yl)pentylamino]ethoxy]ethoxy]ethoxy]ethyl]-2-(methylideneamino)oxyacetamide?

N-[2-[2-[2-[2-[5-(3,4-diaminothiolan-2-yl)pentylamino]ethoxy]ethoxy]ethoxy]ethyl]-2-(methylideneamino)oxyacetamide has a molecular weight of 463.65 g/mol, XLogP of -0.30, 21 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[2-[2-[5-(3,4-diaminothiolan-2-yl)pentylamino]ethoxy]ethoxy]ethoxy]ethyl]-2-(methylideneamino)oxyacetamide is sourced from PubChem (CID 89008096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).