2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]acetamide

C21H20FN3O3S — CID 18102488

About 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]acetamide

2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]acetamide (PubChem CID 18102488) has the molecular formula C21H20FN3O3S and a molecular weight of 413.47 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]acetamide
• PubChem CID: 18102488
• Molecular Formula: C21H20FN3O3S
• Molecular Weight: 413.47 g/mol
• Exact Mass: 413.12
• IUPAC Name: 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]acetamide
• SMILES: Cn1ccnc1C(NC(=O)CSc1ccc2c(c1)OCCO2)c1ccccc1F
• InChI: InChI=1S/C21H20FN3O3S/c1-25-9-8-23-21(25)20(15-4-2-3-5-16(15)22)24-19(26)13-29-14-6-7-17-18(12-14)28-11-10-27-17/h2-9,12,20H,10-11,13H2,1H3,(H,24,26)
• InChIKey: RWJTXMBJZOJBPX-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 65.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.47
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]acetamide?

The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]acetamide (CID 18102488) is 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]acetamide.

What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]acetamide?

The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]acetamide is Cn1ccnc1C(NC(=O)CSc1ccc2c(c1)OCCO2)c1ccccc1F.

What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]acetamide?

The InChIKey is RWJTXMBJZOJBPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O3S/c1-25-9-8-23-21(25)20(15-4-2-3-5-16(15)22)24-19(26)13-29-14-6-7-17-18(12-14)28-11-10-27-17/h2-9,12,20H,10-11,13H2,1H3,(H,24,26).

What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]acetamide?

2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]acetamide has a molecular weight of 413.47 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]acetamide is sourced from PubChem (CID 18102488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).