3-[6-[1-(1,3-benzothiazol-6-ylsulfonyl)piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C25H23FN4O5S2 — CID 169309822

About 3-[6-[1-(1,3-benzothiazol-6-ylsulfonyl)piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[1-(1,3-benzothiazol-6-ylsulfonyl)piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 169309822) has the molecular formula C25H23FN4O5S2 and a molecular weight of 542.61 g/mol. Its IUPAC name is 3-[6-[1-(1,3-benzothiazol-6-ylsulfonyl)piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[1-(1,3-benzothiazol-6-ylsulfonyl)piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 169309822
• Molecular Formula: C25H23FN4O5S2
• Molecular Weight: 542.61 g/mol
• Exact Mass: 542.11
• IUPAC Name: 3-[6-[1-(1,3-benzothiazol-6-ylsulfonyl)piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3cc(C4CCN(S(=O)(=O)c5ccc6ncsc6c5)CC4)c(F)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C25H23FN4O5S2/c26-19-11-18-15(12-30(25(18)33)21-3-4-23(31)28-24(21)32)9-17(19)14-5-7-29(8-6-14)37(34,35)16-1-2-20-22(10-16)36-13-27-20/h1-2,9-11,13-14,21H,3-8,12H2,(H,28,31,32)
• InChIKey: GGDKQLHZYAQDEE-UHFFFAOYSA-N
• XLogP: 2.76
• TPSA: 116.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.61
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[1-(1,3-benzothiazol-6-ylsulfonyl)piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[1-(1,3-benzothiazol-6-ylsulfonyl)piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 169309822) is 3-[6-[1-(1,3-benzothiazol-6-ylsulfonyl)piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[1-(1,3-benzothiazol-6-ylsulfonyl)piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[1-(1,3-benzothiazol-6-ylsulfonyl)piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(C4CCN(S(=O)(=O)c5ccc6ncsc6c5)CC4)c(F)cc3C2=O)C(=O)N1.

What is the InChIKey of 3-[6-[1-(1,3-benzothiazol-6-ylsulfonyl)piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is GGDKQLHZYAQDEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN4O5S2/c26-19-11-18-15(12-30(25(18)33)21-3-4-23(31)28-24(21)32)9-17(19)14-5-7-29(8-6-14)37(34,35)16-1-2-20-22(10-16)36-13-27-20/h1-2,9-11,13-14,21H,3-8,12H2,(H,28,31,32).

What are the key properties of 3-[6-[1-(1,3-benzothiazol-6-ylsulfonyl)piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[1-(1,3-benzothiazol-6-ylsulfonyl)piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 542.61 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[1-(1,3-benzothiazol-6-ylsulfonyl)piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 169309822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).