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

C27H27N3O3S — CID 21104898

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

N-[2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]-2-phenylacetamide (PubChem CID 21104898) has the molecular formula C27H27N3O3S and a molecular weight of 473.60 g/mol. Its IUPAC name is N-[2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]-2-phenylacetamide.

Molecular Properties

• Compound Name: N-[2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]-2-phenylacetamide
• PubChem CID: 21104898
• Molecular Formula: C27H27N3O3S
• Molecular Weight: 473.60 g/mol
• Exact Mass: 473.18
• IUPAC Name: N-[2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]-2-phenylacetamide
• SMILES: COc1ccc(-c2nc(SCCNC(=O)Cc3ccccc3)[nH]c2-c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C27H27N3O3S/c1-32-22-12-8-20(9-13-22)25-26(21-10-14-23(33-2)15-11-21)30-27(29-25)34-17-16-28-24(31)18-19-6-4-3-5-7-19/h3-15H,16-18H2,1-2H3,(H,28,31)(H,29,30)
• InChIKey: LVLQWPLRCBEQKK-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 76.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.60
LogP ≤ 5	5.21
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]-2-phenylacetamide?

The IUPAC name of N-[2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]-2-phenylacetamide (CID 21104898) is N-[2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]-2-phenylacetamide.

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

The canonical SMILES for N-[2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]-2-phenylacetamide is COc1ccc(-c2nc(SCCNC(=O)Cc3ccccc3)[nH]c2-c2ccc(OC)cc2)cc1.

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

The InChIKey is LVLQWPLRCBEQKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O3S/c1-32-22-12-8-20(9-13-22)25-26(21-10-14-23(33-2)15-11-21)30-27(29-25)34-17-16-28-24(31)18-19-6-4-3-5-7-19/h3-15H,16-18H2,1-2H3,(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]-2-phenylacetamide?

N-[2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]-2-phenylacetamide has a molecular weight of 473.60 g/mol, XLogP of 5.21, 10 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]-2-phenylacetamide is sourced from PubChem (CID 21104898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).