4-(5-ethyl-1,3-thiazol-2-yl)-2-(2-fluoro-4-hexoxyphenyl)-2-methyl-5-(1H-1,2,4-triazol-5-yl)-1,3-dihydropyridin-6-one

C25H30FN5O2S — CID 130444505

About 4-(5-ethyl-1,3-thiazol-2-yl)-2-(2-fluoro-4-hexoxyphenyl)-2-methyl-5-(1H-1,2,4-triazol-5-yl)-1,3-dihydropyridin-6-one

4-(5-ethyl-1,3-thiazol-2-yl)-2-(2-fluoro-4-hexoxyphenyl)-2-methyl-5-(1H-1,2,4-triazol-5-yl)-1,3-dihydropyridin-6-one (PubChem CID 130444505) has the molecular formula C25H30FN5O2S and a molecular weight of 483.61 g/mol. Its IUPAC name is 4-(5-ethyl-1,3-thiazol-2-yl)-2-(2-fluoro-4-hexoxyphenyl)-2-methyl-5-(1H-1,2,4-triazol-5-yl)-1,3-dihydropyridin-6-one.

Molecular Properties

• Compound Name: 4-(5-ethyl-1,3-thiazol-2-yl)-2-(2-fluoro-4-hexoxyphenyl)-2-methyl-5-(1H-1,2,4-triazol-5-yl)-1,3-dihydropyridin-6-one
• PubChem CID: 130444505
• Molecular Formula: C25H30FN5O2S
• Molecular Weight: 483.61 g/mol
• Exact Mass: 483.21
• IUPAC Name: 4-(5-ethyl-1,3-thiazol-2-yl)-2-(2-fluoro-4-hexoxyphenyl)-2-methyl-5-(1H-1,2,4-triazol-5-yl)-1,3-dihydropyridin-6-one
• SMILES: CCCCCCOc1ccc(C2(C)CC(c3ncc(CC)s3)=C(c3ncn[nH]3)C(=O)N2)c(F)c1
• InChI: InChI=1S/C25H30FN5O2S/c1-4-6-7-8-11-33-16-9-10-19(20(26)12-16)25(3)13-18(24-27-14-17(5-2)34-24)21(23(32)30-25)22-28-15-29-31-22/h9-10,12,14-15H,4-8,11,13H2,1-3H3,(H,30,32)(H,28,29,31)
• InChIKey: SYUHXOGXSSXGCL-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 92.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.61
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(5-ethyl-1,3-thiazol-2-yl)-2-(2-fluoro-4-hexoxyphenyl)-2-methyl-5-(1H-1,2,4-triazol-5-yl)-1,3-dihydropyridin-6-one?

The IUPAC name of 4-(5-ethyl-1,3-thiazol-2-yl)-2-(2-fluoro-4-hexoxyphenyl)-2-methyl-5-(1H-1,2,4-triazol-5-yl)-1,3-dihydropyridin-6-one (CID 130444505) is 4-(5-ethyl-1,3-thiazol-2-yl)-2-(2-fluoro-4-hexoxyphenyl)-2-methyl-5-(1H-1,2,4-triazol-5-yl)-1,3-dihydropyridin-6-one.

What is the SMILES notation for 4-(5-ethyl-1,3-thiazol-2-yl)-2-(2-fluoro-4-hexoxyphenyl)-2-methyl-5-(1H-1,2,4-triazol-5-yl)-1,3-dihydropyridin-6-one?

The canonical SMILES for 4-(5-ethyl-1,3-thiazol-2-yl)-2-(2-fluoro-4-hexoxyphenyl)-2-methyl-5-(1H-1,2,4-triazol-5-yl)-1,3-dihydropyridin-6-one is CCCCCCOc1ccc(C2(C)CC(c3ncc(CC)s3)=C(c3ncn[nH]3)C(=O)N2)c(F)c1.

What is the InChIKey of 4-(5-ethyl-1,3-thiazol-2-yl)-2-(2-fluoro-4-hexoxyphenyl)-2-methyl-5-(1H-1,2,4-triazol-5-yl)-1,3-dihydropyridin-6-one?

The InChIKey is SYUHXOGXSSXGCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN5O2S/c1-4-6-7-8-11-33-16-9-10-19(20(26)12-16)25(3)13-18(24-27-14-17(5-2)34-24)21(23(32)30-25)22-28-15-29-31-22/h9-10,12,14-15H,4-8,11,13H2,1-3H3,(H,30,32)(H,28,29,31).

What are the key properties of 4-(5-ethyl-1,3-thiazol-2-yl)-2-(2-fluoro-4-hexoxyphenyl)-2-methyl-5-(1H-1,2,4-triazol-5-yl)-1,3-dihydropyridin-6-one?

4-(5-ethyl-1,3-thiazol-2-yl)-2-(2-fluoro-4-hexoxyphenyl)-2-methyl-5-(1H-1,2,4-triazol-5-yl)-1,3-dihydropyridin-6-one has a molecular weight of 483.61 g/mol, XLogP of 5.27, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(5-ethyl-1,3-thiazol-2-yl)-2-(2-fluoro-4-hexoxyphenyl)-2-methyl-5-(1H-1,2,4-triazol-5-yl)-1,3-dihydropyridin-6-one is sourced from PubChem (CID 130444505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).