1-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]ethanone

C24H23FN4O4S — CID 25405049

About 1-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]ethanone

1-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]ethanone (PubChem CID 25405049) has the molecular formula C24H23FN4O4S and a molecular weight of 482.54 g/mol. Its IUPAC name is 1-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]ethanone
• PubChem CID: 25405049
• Molecular Formula: C24H23FN4O4S
• Molecular Weight: 482.54 g/mol
• Exact Mass: 482.14
• IUPAC Name: 1-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]ethanone
• SMILES: O=C(CSc1ncc(-c2ccc(F)cc2)[nH]1)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1
• InChI: InChI=1S/C24H23FN4O4S/c25-17-7-5-16(6-8-17)18-13-26-24(27-18)34-15-22(30)28-9-11-29(12-10-28)23(31)21-14-32-19-3-1-2-4-20(19)33-21/h1-8,13,21H,9-12,14-15H2,(H,26,27)/t21-/m1/s1
• InChIKey: XTQDMCPAUYXVCY-OAQYLSRUSA-N
• XLogP: 2.82
• TPSA: 87.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.54
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]ethanone?

The IUPAC name of 1-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]ethanone (CID 25405049) is 1-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]ethanone.

What is the SMILES notation for 1-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]ethanone?

The canonical SMILES for 1-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]ethanone is O=C(CSc1ncc(-c2ccc(F)cc2)[nH]1)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1.

What is the InChIKey of 1-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]ethanone?

The InChIKey is XTQDMCPAUYXVCY-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H23FN4O4S/c25-17-7-5-16(6-8-17)18-13-26-24(27-18)34-15-22(30)28-9-11-29(12-10-28)23(31)21-14-32-19-3-1-2-4-20(19)33-21/h1-8,13,21H,9-12,14-15H2,(H,26,27)/t21-/m1/s1.

What are the key properties of 1-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]ethanone?

1-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]ethanone has a molecular weight of 482.54 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]ethanone is sourced from PubChem (CID 25405049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).