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

C25H27FN4O3S — CID 169311307

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

3-[6-[1-[(2-cyclopropyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 169311307) has the molecular formula C25H27FN4O3S and a molecular weight of 482.58 g/mol. Its IUPAC name is 3-[6-[1-[(2-cyclopropyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[1-[(2-cyclopropyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 169311307
• Molecular Formula: C25H27FN4O3S
• Molecular Weight: 482.58 g/mol
• Exact Mass: 482.18
• IUPAC Name: 3-[6-[1-[(2-cyclopropyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3cc(C4CCN(Cc5cnc(C6CC6)s5)CC4)c(F)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C25H27FN4O3S/c26-20-10-19-16(12-30(25(19)33)21-3-4-22(31)28-23(21)32)9-18(20)14-5-7-29(8-6-14)13-17-11-27-24(34-17)15-1-2-15/h9-11,14-15,21H,1-8,12-13H2,(H,28,31,32)
• InChIKey: TZTKZELWBPTNPR-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 82.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.58
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[6-[1-[(2-cyclopropyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 169311307) is 3-[6-[1-[(2-cyclopropyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[6-[1-[(2-cyclopropyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(C4CCN(Cc5cnc(C6CC6)s5)CC4)c(F)cc3C2=O)C(=O)N1.

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

The InChIKey is TZTKZELWBPTNPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O3S/c26-20-10-19-16(12-30(25(19)33)21-3-4-22(31)28-23(21)32)9-18(20)14-5-7-29(8-6-14)13-17-11-27-24(34-17)15-1-2-15/h9-11,14-15,21H,1-8,12-13H2,(H,28,31,32).

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

3-[6-[1-[(2-cyclopropyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 482.58 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[1-[(2-cyclopropyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 169311307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).