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

C26H30FN5O4S — CID 169309823

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

3-[5-fluoro-6-[1-[(2-morpholin-4-yl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 169309823) has the molecular formula C26H30FN5O4S and a molecular weight of 527.62 g/mol. Its IUPAC name is 3-[5-fluoro-6-[1-[(2-morpholin-4-yl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-fluoro-6-[1-[(2-morpholin-4-yl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 169309823
• Molecular Formula: C26H30FN5O4S
• Molecular Weight: 527.62 g/mol
• Exact Mass: 527.20
• IUPAC Name: 3-[5-fluoro-6-[1-[(2-morpholin-4-yl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3cc(C4CCN(Cc5cnc(N6CCOCC6)s5)CC4)c(F)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C26H30FN5O4S/c27-21-12-20-17(14-32(25(20)35)22-1-2-23(33)29-24(22)34)11-19(21)16-3-5-30(6-4-16)15-18-13-28-26(37-18)31-7-9-36-10-8-31/h11-13,16,22H,1-10,14-15H2,(H,29,33,34)
• InChIKey: YNLGTIYMWSIWLE-UHFFFAOYSA-N
• XLogP: 2.26
• TPSA: 95.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.62
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[5-fluoro-6-[1-[(2-morpholin-4-yl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 169309823) is 3-[5-fluoro-6-[1-[(2-morpholin-4-yl-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-[5-fluoro-6-[1-[(2-morpholin-4-yl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[5-fluoro-6-[1-[(2-morpholin-4-yl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(C4CCN(Cc5cnc(N6CCOCC6)s5)CC4)c(F)cc3C2=O)C(=O)N1.

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

The InChIKey is YNLGTIYMWSIWLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN5O4S/c27-21-12-20-17(14-32(25(20)35)22-1-2-23(33)29-24(22)34)11-19(21)16-3-5-30(6-4-16)15-18-13-28-26(37-18)31-7-9-36-10-8-31/h11-13,16,22H,1-10,14-15H2,(H,29,33,34).

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

3-[5-fluoro-6-[1-[(2-morpholin-4-yl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 527.62 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-fluoro-6-[1-[(2-morpholin-4-yl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 169309823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).