3-[4-[[(2R)-4-benzhydryl-2-methylpiperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione

C32H36N4O2S — CID 176674576

About 3-[4-[[(2R)-4-benzhydryl-2-methylpiperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione

3-[4-[[(2R)-4-benzhydryl-2-methylpiperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione (PubChem CID 176674576) has the molecular formula C32H36N4O2S and a molecular weight of 540.73 g/mol. Its IUPAC name is 3-[4-[[(2R)-4-benzhydryl-2-methylpiperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[[(2R)-4-benzhydryl-2-methylpiperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 176674576
• Molecular Formula: C32H36N4O2S
• Molecular Weight: 540.73 g/mol
• Exact Mass: 540.26
• IUPAC Name: 3-[4-[[(2R)-4-benzhydryl-2-methylpiperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
• SMILES: C[C@@H]1CN(C(c2ccccc2)c2ccccc2)CCN1Cc1cccc2c1CN(C1CCC(=O)NC1=O)C2S
• InChI: InChI=1S/C32H36N4O2S/c1-22-19-35(30(23-9-4-2-5-10-23)24-11-6-3-7-12-24)18-17-34(22)20-25-13-8-14-26-27(25)21-36(32(26)39)28-15-16-29(37)33-31(28)38/h2-14,22,28,30,32,39H,15-21H2,1H3,(H,33,37,38)/t22-,28?,32?/m1/s1
• InChIKey: RNTDFFZZVAMZNZ-UQZYDCJSSA-N
• XLogP: 4.53
• TPSA: 55.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.73
LogP ≤ 5	4.53
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-[[(2R)-4-benzhydryl-2-methylpiperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[4-[[(2R)-4-benzhydryl-2-methylpiperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione (CID 176674576) is 3-[4-[[(2R)-4-benzhydryl-2-methylpiperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[4-[[(2R)-4-benzhydryl-2-methylpiperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione is C[C@@H]1CN(C(c2ccccc2)c2ccccc2)CCN1Cc1cccc2c1CN(C1CCC(=O)NC1=O)C2S.

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

The InChIKey is RNTDFFZZVAMZNZ-UQZYDCJSSA-N. The full InChI is InChI=1S/C32H36N4O2S/c1-22-19-35(30(23-9-4-2-5-10-23)24-11-6-3-7-12-24)18-17-34(22)20-25-13-8-14-26-27(25)21-36(32(26)39)28-15-16-29(37)33-31(28)38/h2-14,22,28,30,32,39H,15-21H2,1H3,(H,33,37,38)/t22-,28?,32?/m1/s1.

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

3-[4-[[(2R)-4-benzhydryl-2-methylpiperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione has a molecular weight of 540.73 g/mol, XLogP of 4.53, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[(2R)-4-benzhydryl-2-methylpiperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 176674576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).