3-[6-[4-hydroxy-1-[(2-phenyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C28H28N4O4S — CID 167293537

About 3-[6-[4-hydroxy-1-[(2-phenyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[4-hydroxy-1-[(2-phenyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167293537) has the molecular formula C28H28N4O4S and a molecular weight of 516.62 g/mol. Its IUPAC name is 3-[6-[4-hydroxy-1-[(2-phenyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[4-hydroxy-1-[(2-phenyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 167293537
• Molecular Formula: C28H28N4O4S
• Molecular Weight: 516.62 g/mol
• Exact Mass: 516.18
• IUPAC Name: 3-[6-[4-hydroxy-1-[(2-phenyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3cc(C4(O)CCN(Cc5cnc(-c6ccccc6)s5)CC4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C28H28N4O4S/c33-24-9-8-23(25(34)30-24)32-16-19-14-20(6-7-22(19)27(32)35)28(36)10-12-31(13-11-28)17-21-15-29-26(37-21)18-4-2-1-3-5-18/h1-7,14-15,23,36H,8-13,16-17H2,(H,30,33,34)
• InChIKey: BICIFIPLMJGMEG-UHFFFAOYSA-N
• XLogP: 3.05
• TPSA: 102.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.62
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	2
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-[4-hydroxy-1-[(2-phenyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[4-hydroxy-1-[(2-phenyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167293537) is 3-[6-[4-hydroxy-1-[(2-phenyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[4-hydroxy-1-[(2-phenyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[4-hydroxy-1-[(2-phenyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(C4(O)CCN(Cc5cnc(-c6ccccc6)s5)CC4)ccc3C2=O)C(=O)N1.

What is the InChIKey of 3-[6-[4-hydroxy-1-[(2-phenyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is BICIFIPLMJGMEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O4S/c33-24-9-8-23(25(34)30-24)32-16-19-14-20(6-7-22(19)27(32)35)28(36)10-12-31(13-11-28)17-21-15-29-26(37-21)18-4-2-1-3-5-18/h1-7,14-15,23,36H,8-13,16-17H2,(H,30,33,34).

What are the key properties of 3-[6-[4-hydroxy-1-[(2-phenyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[4-hydroxy-1-[(2-phenyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 516.62 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[4-hydroxy-1-[(2-phenyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167293537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).