3-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide

C28H27N3O3S — CID 23775094

About 3-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide

3-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide (PubChem CID 23775094) has the molecular formula C28H27N3O3S and a molecular weight of 485.61 g/mol. Its IUPAC name is 3-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide.

Molecular Properties

• Compound Name: 3-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
• PubChem CID: 23775094
• Molecular Formula: C28H27N3O3S
• Molecular Weight: 485.61 g/mol
• Exact Mass: 485.18
• IUPAC Name: 3-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
• SMILES: Cc1ccc(-c2nc(SCCC(=O)Nc3ccc4c(c3)OCCO4)[nH]c2-c2ccc(C)cc2)cc1
• InChI: InChI=1S/C28H27N3O3S/c1-18-3-7-20(8-4-18)26-27(21-9-5-19(2)6-10-21)31-28(30-26)35-16-13-25(32)29-22-11-12-23-24(17-22)34-15-14-33-23/h3-12,17H,13-16H2,1-2H3,(H,29,32)(H,30,31)
• InChIKey: HUODKLZSKCMZKC-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 76.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.61
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide?

The IUPAC name of 3-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide (CID 23775094) is 3-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide.

What is the SMILES notation for 3-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide?

The canonical SMILES for 3-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide is Cc1ccc(-c2nc(SCCC(=O)Nc3ccc4c(c3)OCCO4)[nH]c2-c2ccc(C)cc2)cc1.

What is the InChIKey of 3-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide?

The InChIKey is HUODKLZSKCMZKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O3S/c1-18-3-7-20(8-4-18)26-27(21-9-5-19(2)6-10-21)31-28(30-26)35-16-13-25(32)29-22-11-12-23-24(17-22)34-15-14-33-23/h3-12,17H,13-16H2,1-2H3,(H,29,32)(H,30,31).

What are the key properties of 3-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide?

3-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide has a molecular weight of 485.61 g/mol, XLogP of 6.25, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide is sourced from PubChem (CID 23775094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).