3-[4-[[4-(2,6-difluorophenyl)piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione

C24H26F2N4O2S — CID 176674391

About 3-[4-[[4-(2,6-difluorophenyl)piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione

3-[4-[[4-(2,6-difluorophenyl)piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione (PubChem CID 176674391) has the molecular formula C24H26F2N4O2S and a molecular weight of 472.56 g/mol. Its IUPAC name is 3-[4-[[4-(2,6-difluorophenyl)piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[[4-(2,6-difluorophenyl)piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 176674391
• Molecular Formula: C24H26F2N4O2S
• Molecular Weight: 472.56 g/mol
• Exact Mass: 472.17
• IUPAC Name: 3-[4-[[4-(2,6-difluorophenyl)piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3c(CN4CCN(c5c(F)cccc5F)CC4)cccc3C2S)C(=O)N1
• InChI: InChI=1S/C24H26F2N4O2S/c25-18-5-2-6-19(26)22(18)29-11-9-28(10-12-29)13-15-3-1-4-16-17(15)14-30(24(16)33)20-7-8-21(31)27-23(20)32/h1-6,20,24,33H,7-14H2,(H,27,31,32)
• InChIKey: FPDDHVKCFNDIBF-UHFFFAOYSA-N
• XLogP: 2.84
• TPSA: 55.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.56
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-(2,6-difluorophenyl)piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[4-[[4-(2,6-difluorophenyl)piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione (CID 176674391) is 3-[4-[[4-(2,6-difluorophenyl)piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[4-[[4-(2,6-difluorophenyl)piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[4-[[4-(2,6-difluorophenyl)piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3c(CN4CCN(c5c(F)cccc5F)CC4)cccc3C2S)C(=O)N1.

What is the InChIKey of 3-[4-[[4-(2,6-difluorophenyl)piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?

The InChIKey is FPDDHVKCFNDIBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2N4O2S/c25-18-5-2-6-19(26)22(18)29-11-9-28(10-12-29)13-15-3-1-4-16-17(15)14-30(24(16)33)20-7-8-21(31)27-23(20)32/h1-6,20,24,33H,7-14H2,(H,27,31,32).

What are the key properties of 3-[4-[[4-(2,6-difluorophenyl)piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?

3-[4-[[4-(2,6-difluorophenyl)piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione has a molecular weight of 472.56 g/mol, XLogP of 2.84, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[4-(2,6-difluorophenyl)piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 176674391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).