N-(1,3-benzodioxol-5-yl)-2-[[5-(4-fluorophenyl)-2-(4-methoxyphenyl)-1H-imidazol-4-yl]sulfanyl]acetamide

C25H20FN3O4S — CID 20852132

About N-(1,3-benzodioxol-5-yl)-2-[[5-(4-fluorophenyl)-2-(4-methoxyphenyl)-1H-imidazol-4-yl]sulfanyl]acetamide

N-(1,3-benzodioxol-5-yl)-2-[[5-(4-fluorophenyl)-2-(4-methoxyphenyl)-1H-imidazol-4-yl]sulfanyl]acetamide (PubChem CID 20852132) has the molecular formula C25H20FN3O4S and a molecular weight of 477.52 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[[5-(4-fluorophenyl)-2-(4-methoxyphenyl)-1H-imidazol-4-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-yl)-2-[[5-(4-fluorophenyl)-2-(4-methoxyphenyl)-1H-imidazol-4-yl]sulfanyl]acetamide
• PubChem CID: 20852132
• Molecular Formula: C25H20FN3O4S
• Molecular Weight: 477.52 g/mol
• Exact Mass: 477.12
• IUPAC Name: N-(1,3-benzodioxol-5-yl)-2-[[5-(4-fluorophenyl)-2-(4-methoxyphenyl)-1H-imidazol-4-yl]sulfanyl]acetamide
• SMILES: COc1ccc(-c2nc(SCC(=O)Nc3ccc4c(c3)OCO4)c(-c3ccc(F)cc3)[nH]2)cc1
• InChI: InChI=1S/C25H20FN3O4S/c1-31-19-9-4-16(5-10-19)24-28-23(15-2-6-17(26)7-3-15)25(29-24)34-13-22(30)27-18-8-11-20-21(12-18)33-14-32-20/h2-12H,13-14H2,1H3,(H,27,30)(H,28,29)
• InChIKey: KNRHFUIKZJAMPE-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 85.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.52
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[[5-(4-fluorophenyl)-2-(4-methoxyphenyl)-1H-imidazol-4-yl]sulfanyl]acetamide?

The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[[5-(4-fluorophenyl)-2-(4-methoxyphenyl)-1H-imidazol-4-yl]sulfanyl]acetamide (CID 20852132) is N-(1,3-benzodioxol-5-yl)-2-[[5-(4-fluorophenyl)-2-(4-methoxyphenyl)-1H-imidazol-4-yl]sulfanyl]acetamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[[5-(4-fluorophenyl)-2-(4-methoxyphenyl)-1H-imidazol-4-yl]sulfanyl]acetamide?

The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[[5-(4-fluorophenyl)-2-(4-methoxyphenyl)-1H-imidazol-4-yl]sulfanyl]acetamide is COc1ccc(-c2nc(SCC(=O)Nc3ccc4c(c3)OCO4)c(-c3ccc(F)cc3)[nH]2)cc1.

What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[[5-(4-fluorophenyl)-2-(4-methoxyphenyl)-1H-imidazol-4-yl]sulfanyl]acetamide?

The InChIKey is KNRHFUIKZJAMPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN3O4S/c1-31-19-9-4-16(5-10-19)24-28-23(15-2-6-17(26)7-3-15)25(29-24)34-13-22(30)27-18-8-11-20-21(12-18)33-14-32-20/h2-12H,13-14H2,1H3,(H,27,30)(H,28,29).

What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[[5-(4-fluorophenyl)-2-(4-methoxyphenyl)-1H-imidazol-4-yl]sulfanyl]acetamide?

N-(1,3-benzodioxol-5-yl)-2-[[5-(4-fluorophenyl)-2-(4-methoxyphenyl)-1H-imidazol-4-yl]sulfanyl]acetamide has a molecular weight of 477.52 g/mol, XLogP of 5.35, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-yl)-2-[[5-(4-fluorophenyl)-2-(4-methoxyphenyl)-1H-imidazol-4-yl]sulfanyl]acetamide is sourced from PubChem (CID 20852132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).