N-[2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]-4-fluorobenzamide

C26H24FN3O3S — CID 5013327

About N-[2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]-4-fluorobenzamide

N-[2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]-4-fluorobenzamide (PubChem CID 5013327) has the molecular formula C26H24FN3O3S and a molecular weight of 477.56 g/mol. Its IUPAC name is N-[2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]-4-fluorobenzamide.

Molecular Properties

• Compound Name: N-[2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]-4-fluorobenzamide
• PubChem CID: 5013327
• Molecular Formula: C26H24FN3O3S
• Molecular Weight: 477.56 g/mol
• Exact Mass: 477.15
• IUPAC Name: N-[2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]-4-fluorobenzamide
• SMILES: COc1ccc(-c2nc(SCCNC(=O)c3ccc(F)cc3)[nH]c2-c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C26H24FN3O3S/c1-32-21-11-5-17(6-12-21)23-24(18-7-13-22(33-2)14-8-18)30-26(29-23)34-16-15-28-25(31)19-3-9-20(27)10-4-19/h3-14H,15-16H2,1-2H3,(H,28,31)(H,29,30)
• InChIKey: KUSIWHHLLGTNKP-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 76.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.56
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]-4-fluorobenzamide?

The IUPAC name of N-[2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]-4-fluorobenzamide (CID 5013327) is N-[2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]-4-fluorobenzamide.

What is the SMILES notation for N-[2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]-4-fluorobenzamide?

The canonical SMILES for N-[2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]-4-fluorobenzamide is COc1ccc(-c2nc(SCCNC(=O)c3ccc(F)cc3)[nH]c2-c2ccc(OC)cc2)cc1.

What is the InChIKey of N-[2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]-4-fluorobenzamide?

The InChIKey is KUSIWHHLLGTNKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN3O3S/c1-32-21-11-5-17(6-12-21)23-24(18-7-13-22(33-2)14-8-18)30-26(29-23)34-16-15-28-25(31)19-3-9-20(27)10-4-19/h3-14H,15-16H2,1-2H3,(H,28,31)(H,29,30).

What are the key properties of N-[2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]-4-fluorobenzamide?

N-[2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]-4-fluorobenzamide has a molecular weight of 477.56 g/mol, XLogP of 5.42, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]-4-fluorobenzamide is sourced from PubChem (CID 5013327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).