4-hydroxy-5-[4-[3-(2-propyl-4-pyrazin-2-yloxyphenoxy)propoxy]phenyl]-3H-1,3-thiazol-2-one

C25H25N3O5S — CID 54139936

About 4-hydroxy-5-[4-[3-(2-propyl-4-pyrazin-2-yloxyphenoxy)propoxy]phenyl]-3H-1,3-thiazol-2-one

4-hydroxy-5-[4-[3-(2-propyl-4-pyrazin-2-yloxyphenoxy)propoxy]phenyl]-3H-1,3-thiazol-2-one (PubChem CID 54139936) has the molecular formula C25H25N3O5S and a molecular weight of 479.56 g/mol. Its IUPAC name is 4-hydroxy-5-[4-[3-(2-propyl-4-pyrazin-2-yloxyphenoxy)propoxy]phenyl]-3H-1,3-thiazol-2-one.

Molecular Properties

• Compound Name: 4-hydroxy-5-[4-[3-(2-propyl-4-pyrazin-2-yloxyphenoxy)propoxy]phenyl]-3H-1,3-thiazol-2-one
• PubChem CID: 54139936
• Molecular Formula: C25H25N3O5S
• Molecular Weight: 479.56 g/mol
• Exact Mass: 479.15
• IUPAC Name: 4-hydroxy-5-[4-[3-(2-propyl-4-pyrazin-2-yloxyphenoxy)propoxy]phenyl]-3H-1,3-thiazol-2-one
• SMILES: CCCc1cc(Oc2cnccn2)ccc1OCCCOc1ccc(-c2sc(=O)[nH]c2O)cc1
• InChI: InChI=1S/C25H25N3O5S/c1-2-4-18-15-20(33-22-16-26-11-12-27-22)9-10-21(18)32-14-3-13-31-19-7-5-17(6-8-19)23-24(29)28-25(30)34-23/h5-12,15-16,29H,2-4,13-14H2,1H3,(H,28,30)
• InChIKey: OAJSPCWBKORMOE-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 106.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.56
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-[4-[3-(2-propyl-4-pyrazin-2-yloxyphenoxy)propoxy]phenyl]-3H-1,3-thiazol-2-one?

The IUPAC name of 4-hydroxy-5-[4-[3-(2-propyl-4-pyrazin-2-yloxyphenoxy)propoxy]phenyl]-3H-1,3-thiazol-2-one (CID 54139936) is 4-hydroxy-5-[4-[3-(2-propyl-4-pyrazin-2-yloxyphenoxy)propoxy]phenyl]-3H-1,3-thiazol-2-one.

What is the SMILES notation for 4-hydroxy-5-[4-[3-(2-propyl-4-pyrazin-2-yloxyphenoxy)propoxy]phenyl]-3H-1,3-thiazol-2-one?

The canonical SMILES for 4-hydroxy-5-[4-[3-(2-propyl-4-pyrazin-2-yloxyphenoxy)propoxy]phenyl]-3H-1,3-thiazol-2-one is CCCc1cc(Oc2cnccn2)ccc1OCCCOc1ccc(-c2sc(=O)[nH]c2O)cc1.

What is the InChIKey of 4-hydroxy-5-[4-[3-(2-propyl-4-pyrazin-2-yloxyphenoxy)propoxy]phenyl]-3H-1,3-thiazol-2-one?

The InChIKey is OAJSPCWBKORMOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O5S/c1-2-4-18-15-20(33-22-16-26-11-12-27-22)9-10-21(18)32-14-3-13-31-19-7-5-17(6-8-19)23-24(29)28-25(30)34-23/h5-12,15-16,29H,2-4,13-14H2,1H3,(H,28,30).

What are the key properties of 4-hydroxy-5-[4-[3-(2-propyl-4-pyrazin-2-yloxyphenoxy)propoxy]phenyl]-3H-1,3-thiazol-2-one?

4-hydroxy-5-[4-[3-(2-propyl-4-pyrazin-2-yloxyphenoxy)propoxy]phenyl]-3H-1,3-thiazol-2-one has a molecular weight of 479.56 g/mol, XLogP of 5.19, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxy-5-[4-[3-(2-propyl-4-pyrazin-2-yloxyphenoxy)propoxy]phenyl]-3H-1,3-thiazol-2-one is sourced from PubChem (CID 54139936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).