N-[2-(3-fluoro-4-tetradecoxyphenyl)ethyl]-N-[4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide

C35H51FN2O2S — CID 57247791

About N-[2-(3-fluoro-4-tetradecoxyphenyl)ethyl]-N-[4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide

N-[2-(3-fluoro-4-tetradecoxyphenyl)ethyl]-N-[4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide (PubChem CID 57247791) has the molecular formula C35H51FN2O2S and a molecular weight of 582.87 g/mol. Its IUPAC name is N-[2-(3-fluoro-4-tetradecoxyphenyl)ethyl]-N-[4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[2-(3-fluoro-4-tetradecoxyphenyl)ethyl]-N-[4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide
• PubChem CID: 57247791
• Molecular Formula: C35H51FN2O2S
• Molecular Weight: 582.87 g/mol
• Exact Mass: 582.37
• IUPAC Name: N-[2-(3-fluoro-4-tetradecoxyphenyl)ethyl]-N-[4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide
• SMILES: CCCCCCCCCCCCCCOc1ccc(CCN(C(C)=O)c2ccc(CN3C=C(C)SC3)cc2)cc1F
• InChI: InChI=1S/C35H51FN2O2S/c1-4-5-6-7-8-9-10-11-12-13-14-15-24-40-35-21-18-31(25-34(35)36)22-23-38(30(3)39)33-19-16-32(17-20-33)27-37-26-29(2)41-28-37/h16-21,25-26H,4-15,22-24,27-28H2,1-3H3
• InChIKey: NAEPBYLGGPYOKG-UHFFFAOYSA-N
• XLogP: 9.87
• TPSA: 32.78 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 20
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.87
LogP ≤ 5	9.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-fluoro-4-tetradecoxyphenyl)ethyl]-N-[4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide?

The IUPAC name of N-[2-(3-fluoro-4-tetradecoxyphenyl)ethyl]-N-[4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide (CID 57247791) is N-[2-(3-fluoro-4-tetradecoxyphenyl)ethyl]-N-[4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide.

What is the SMILES notation for N-[2-(3-fluoro-4-tetradecoxyphenyl)ethyl]-N-[4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide?

The canonical SMILES for N-[2-(3-fluoro-4-tetradecoxyphenyl)ethyl]-N-[4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide is CCCCCCCCCCCCCCOc1ccc(CCN(C(C)=O)c2ccc(CN3C=C(C)SC3)cc2)cc1F.

What is the InChIKey of N-[2-(3-fluoro-4-tetradecoxyphenyl)ethyl]-N-[4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide?

The InChIKey is NAEPBYLGGPYOKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H51FN2O2S/c1-4-5-6-7-8-9-10-11-12-13-14-15-24-40-35-21-18-31(25-34(35)36)22-23-38(30(3)39)33-19-16-32(17-20-33)27-37-26-29(2)41-28-37/h16-21,25-26H,4-15,22-24,27-28H2,1-3H3.

What are the key properties of N-[2-(3-fluoro-4-tetradecoxyphenyl)ethyl]-N-[4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide?

N-[2-(3-fluoro-4-tetradecoxyphenyl)ethyl]-N-[4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide has a molecular weight of 582.87 g/mol, XLogP of 9.87, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3-fluoro-4-tetradecoxyphenyl)ethyl]-N-[4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide is sourced from PubChem (CID 57247791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).