N-[5-fluoro-4-(2-methoxypyrimidin-5-yl)-1,3-thiazol-2-yl]-2-heptyl-1,3-benzoxazol-5-amine

C22H24FN5O2S — CID 25120278

About N-[5-fluoro-4-(2-methoxypyrimidin-5-yl)-1,3-thiazol-2-yl]-2-heptyl-1,3-benzoxazol-5-amine

N-[5-fluoro-4-(2-methoxypyrimidin-5-yl)-1,3-thiazol-2-yl]-2-heptyl-1,3-benzoxazol-5-amine (PubChem CID 25120278) has the molecular formula C22H24FN5O2S and a molecular weight of 441.53 g/mol. Its IUPAC name is N-[5-fluoro-4-(2-methoxypyrimidin-5-yl)-1,3-thiazol-2-yl]-2-heptyl-1,3-benzoxazol-5-amine.

Molecular Properties

• Compound Name: N-[5-fluoro-4-(2-methoxypyrimidin-5-yl)-1,3-thiazol-2-yl]-2-heptyl-1,3-benzoxazol-5-amine
• PubChem CID: 25120278
• Molecular Formula: C22H24FN5O2S
• Molecular Weight: 441.53 g/mol
• Exact Mass: 441.16
• IUPAC Name: N-[5-fluoro-4-(2-methoxypyrimidin-5-yl)-1,3-thiazol-2-yl]-2-heptyl-1,3-benzoxazol-5-amine
• SMILES: CCCCCCCc1nc2cc(Nc3nc(-c4cnc(OC)nc4)c(F)s3)ccc2o1
• InChI: InChI=1S/C22H24FN5O2S/c1-3-4-5-6-7-8-18-27-16-11-15(9-10-17(16)30-18)26-22-28-19(20(23)31-22)14-12-24-21(29-2)25-13-14/h9-13H,3-8H2,1-2H3,(H,26,28)
• InChIKey: HPMDDZJUOHOYPC-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 85.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.53
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	1
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 N-[5-fluoro-4-(2-methoxypyrimidin-5-yl)-1,3-thiazol-2-yl]-2-heptyl-1,3-benzoxazol-5-amine?

The IUPAC name of N-[5-fluoro-4-(2-methoxypyrimidin-5-yl)-1,3-thiazol-2-yl]-2-heptyl-1,3-benzoxazol-5-amine (CID 25120278) is N-[5-fluoro-4-(2-methoxypyrimidin-5-yl)-1,3-thiazol-2-yl]-2-heptyl-1,3-benzoxazol-5-amine.

What is the SMILES notation for N-[5-fluoro-4-(2-methoxypyrimidin-5-yl)-1,3-thiazol-2-yl]-2-heptyl-1,3-benzoxazol-5-amine?

The canonical SMILES for N-[5-fluoro-4-(2-methoxypyrimidin-5-yl)-1,3-thiazol-2-yl]-2-heptyl-1,3-benzoxazol-5-amine is CCCCCCCc1nc2cc(Nc3nc(-c4cnc(OC)nc4)c(F)s3)ccc2o1.

What is the InChIKey of N-[5-fluoro-4-(2-methoxypyrimidin-5-yl)-1,3-thiazol-2-yl]-2-heptyl-1,3-benzoxazol-5-amine?

The InChIKey is HPMDDZJUOHOYPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN5O2S/c1-3-4-5-6-7-8-18-27-16-11-15(9-10-17(16)30-18)26-22-28-19(20(23)31-22)14-12-24-21(29-2)25-13-14/h9-13H,3-8H2,1-2H3,(H,26,28).

What are the key properties of N-[5-fluoro-4-(2-methoxypyrimidin-5-yl)-1,3-thiazol-2-yl]-2-heptyl-1,3-benzoxazol-5-amine?

N-[5-fluoro-4-(2-methoxypyrimidin-5-yl)-1,3-thiazol-2-yl]-2-heptyl-1,3-benzoxazol-5-amine has a molecular weight of 441.53 g/mol, XLogP of 6.15, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-fluoro-4-(2-methoxypyrimidin-5-yl)-1,3-thiazol-2-yl]-2-heptyl-1,3-benzoxazol-5-amine is sourced from PubChem (CID 25120278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).