3-[4-[[4-(4,5-dichloro-2-pyridinyl)piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione

C23H25Cl2N5O2S — CID 176674782

About 3-[4-[[4-(4,5-dichloro-2-pyridinyl)piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione

3-[4-[[4-(4,5-dichloro-2-pyridinyl)piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione (PubChem CID 176674782) has the molecular formula C23H25Cl2N5O2S and a molecular weight of 506.46 g/mol. Its IUPAC name is 3-[4-[[4-(4,5-dichloro-2-pyridinyl)piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[[4-(4,5-dichloro-2-pyridinyl)piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 176674782
• Molecular Formula: C23H25Cl2N5O2S
• Molecular Weight: 506.46 g/mol
• Exact Mass: 505.11
• IUPAC Name: 3-[4-[[4-(4,5-dichloro-2-pyridinyl)piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3c(CN4CCN(c5cc(Cl)c(Cl)cn5)CC4)cccc3C2S)C(=O)N1
• InChI: InChI=1S/C23H25Cl2N5O2S/c24-17-10-20(26-11-18(17)25)29-8-6-28(7-9-29)12-14-2-1-3-15-16(14)13-30(23(15)33)19-4-5-21(31)27-22(19)32/h1-3,10-11,19,23,33H,4-9,12-13H2,(H,27,31,32)
• InChIKey: SHUYCKDMFNWCDZ-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 68.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.46
LogP ≤ 5	3.26
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-(4,5-dichloro-2-pyridinyl)piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[4-[[4-(4,5-dichloro-2-pyridinyl)piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione (CID 176674782) is 3-[4-[[4-(4,5-dichloro-2-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-(4,5-dichloro-2-pyridinyl)piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[4-[[4-(4,5-dichloro-2-pyridinyl)piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3c(CN4CCN(c5cc(Cl)c(Cl)cn5)CC4)cccc3C2S)C(=O)N1.

What is the InChIKey of 3-[4-[[4-(4,5-dichloro-2-pyridinyl)piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?

The InChIKey is SHUYCKDMFNWCDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Cl2N5O2S/c24-17-10-20(26-11-18(17)25)29-8-6-28(7-9-29)12-14-2-1-3-15-16(14)13-30(23(15)33)19-4-5-21(31)27-22(19)32/h1-3,10-11,19,23,33H,4-9,12-13H2,(H,27,31,32).

What are the key properties of 3-[4-[[4-(4,5-dichloro-2-pyridinyl)piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?

3-[4-[[4-(4,5-dichloro-2-pyridinyl)piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione has a molecular weight of 506.46 g/mol, XLogP of 3.26, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[4-(4,5-dichloro-2-pyridinyl)piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 176674782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).