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

C23H26BrN5O2S — CID 176674523

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

3-[4-[[4-(3-bromo-4-pyridinyl)piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione (PubChem CID 176674523) has the molecular formula C23H26BrN5O2S and a molecular weight of 516.47 g/mol. Its IUPAC name is 3-[4-[[4-(3-bromo-4-pyridinyl)piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[[4-(3-bromo-4-pyridinyl)piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 176674523
• Molecular Formula: C23H26BrN5O2S
• Molecular Weight: 516.47 g/mol
• Exact Mass: 515.10
• IUPAC Name: 3-[4-[[4-(3-bromo-4-pyridinyl)piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3c(CN4CCN(c5ccncc5Br)CC4)cccc3C2S)C(=O)N1
• InChI: InChI=1S/C23H26BrN5O2S/c24-18-12-25-7-6-19(18)28-10-8-27(9-11-28)13-15-2-1-3-16-17(15)14-29(23(16)32)20-4-5-21(30)26-22(20)31/h1-3,6-7,12,20,23,32H,4-5,8-11,13-14H2,(H,26,30,31)
• InChIKey: TUEPNQHMUDFUIQ-UHFFFAOYSA-N
• XLogP: 2.72
• TPSA: 68.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.47
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-(3-bromo-4-pyridinyl)piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[4-[[4-(3-bromo-4-pyridinyl)piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione (CID 176674523) is 3-[4-[[4-(3-bromo-4-pyridinyl)piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[4-[[4-(3-bromo-4-pyridinyl)piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3c(CN4CCN(c5ccncc5Br)CC4)cccc3C2S)C(=O)N1.

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

The InChIKey is TUEPNQHMUDFUIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BrN5O2S/c24-18-12-25-7-6-19(18)28-10-8-27(9-11-28)13-15-2-1-3-16-17(15)14-29(23(16)32)20-4-5-21(30)26-22(20)31/h1-3,6-7,12,20,23,32H,4-5,8-11,13-14H2,(H,26,30,31).

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

3-[4-[[4-(3-bromo-4-pyridinyl)piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione has a molecular weight of 516.47 g/mol, XLogP of 2.72, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[4-(3-bromo-4-pyridinyl)piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 176674523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).