4-azido-N-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethyl]benzamide

C25H37N7O6S — CID 135356082

About 4-azido-N-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethyl]benzamide

4-azido-N-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethyl]benzamide (PubChem CID 135356082) has the molecular formula C25H37N7O6S and a molecular weight of 563.68 g/mol. Its IUPAC name is 4-azido-N-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethyl]benzamide.

Molecular Properties

• Compound Name: 4-azido-N-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethyl]benzamide
• PubChem CID: 135356082
• Molecular Formula: C25H37N7O6S
• Molecular Weight: 563.68 g/mol
• Exact Mass: 563.25
• IUPAC Name: 4-azido-N-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethyl]benzamide
• SMILES: [N-]=[N+]=Nc1ccc(C(=O)NCCOCCOCCOCCNC(=O)CCCCC2SCC3NC(=O)NC32)cc1
• InChI: InChI=1S/C25H37N7O6S/c26-32-31-19-7-5-18(6-8-19)24(34)28-10-12-37-14-16-38-15-13-36-11-9-27-22(33)4-2-1-3-21-23-20(17-39-21)29-25(35)30-23/h5-8,20-21,23H,1-4,9-17H2,(H,27,33)(H,28,34)(H2,29,30,35)
• InChIKey: UJIFRKNSADYDEM-UHFFFAOYSA-N
• XLogP: 2.25
• TPSA: 175.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.68
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-azido-N-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethyl]benzamide?

The IUPAC name of 4-azido-N-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethyl]benzamide (CID 135356082) is 4-azido-N-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethyl]benzamide.

What is the SMILES notation for 4-azido-N-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethyl]benzamide?

The canonical SMILES for 4-azido-N-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethyl]benzamide is [N-]=[N+]=Nc1ccc(C(=O)NCCOCCOCCOCCNC(=O)CCCCC2SCC3NC(=O)NC32)cc1.

What is the InChIKey of 4-azido-N-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethyl]benzamide?

The InChIKey is UJIFRKNSADYDEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N7O6S/c26-32-31-19-7-5-18(6-8-19)24(34)28-10-12-37-14-16-38-15-13-36-11-9-27-22(33)4-2-1-3-21-23-20(17-39-21)29-25(35)30-23/h5-8,20-21,23H,1-4,9-17H2,(H,27,33)(H,28,34)(H2,29,30,35).

What are the key properties of 4-azido-N-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethyl]benzamide?

4-azido-N-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethyl]benzamide has a molecular weight of 563.68 g/mol, XLogP of 2.25, 19 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-azido-N-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethyl]benzamide is sourced from PubChem (CID 135356082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).