2-(3-fluoro-2-tetradecoxyphenyl)-N-[3-(3-methyl-1,3-thiazol-3-ium-2-yl)phenyl]acetamide

C32H44FN2O2S+ — CID 19924606

About 2-(3-fluoro-2-tetradecoxyphenyl)-N-[3-(3-methyl-1,3-thiazol-3-ium-2-yl)phenyl]acetamide

2-(3-fluoro-2-tetradecoxyphenyl)-N-[3-(3-methyl-1,3-thiazol-3-ium-2-yl)phenyl]acetamide (PubChem CID 19924606) has the molecular formula C32H44FN2O2S+ and a molecular weight of 539.78 g/mol. Its IUPAC name is 2-(3-fluoro-2-tetradecoxyphenyl)-N-[3-(3-methyl-1,3-thiazol-3-ium-2-yl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-(3-fluoro-2-tetradecoxyphenyl)-N-[3-(3-methyl-1,3-thiazol-3-ium-2-yl)phenyl]acetamide
• PubChem CID: 19924606
• Molecular Formula: C32H44FN2O2S+
• Molecular Weight: 539.78 g/mol
• Exact Mass: 539.31
• IUPAC Name: 2-(3-fluoro-2-tetradecoxyphenyl)-N-[3-(3-methyl-1,3-thiazol-3-ium-2-yl)phenyl]acetamide
• SMILES: CCCCCCCCCCCCCCOc1c(F)cccc1CC(=O)Nc1cccc(-c2scc[n+]2C)c1
• InChI: InChI=1S/C32H43FN2O2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-22-37-31-26(17-16-20-29(31)33)25-30(36)34-28-19-15-18-27(24-28)32-35(2)21-23-38-32/h15-21,23-24H,3-14,22,25H2,1-2H3/p+1
• InChIKey: VMVCKYBHCCKCTM-UHFFFAOYSA-O
• XLogP: 8.64
• TPSA: 42.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 18
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.78
LogP ≤ 5	8.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-(3-fluoro-2-tetradecoxyphenyl)-N-[3-(3-methyl-1,3-thiazol-3-ium-2-yl)phenyl]acetamide (CID 19924606) is 2-(3-fluoro-2-tetradecoxyphenyl)-N-[3-(3-methyl-1,3-thiazol-3-ium-2-yl)phenyl]acetamide.

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

The canonical SMILES for 2-(3-fluoro-2-tetradecoxyphenyl)-N-[3-(3-methyl-1,3-thiazol-3-ium-2-yl)phenyl]acetamide is CCCCCCCCCCCCCCOc1c(F)cccc1CC(=O)Nc1cccc(-c2scc[n+]2C)c1.

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

The InChIKey is VMVCKYBHCCKCTM-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H43FN2O2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-22-37-31-26(17-16-20-29(31)33)25-30(36)34-28-19-15-18-27(24-28)32-35(2)21-23-38-32/h15-21,23-24H,3-14,22,25H2,1-2H3/p+1.

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

2-(3-fluoro-2-tetradecoxyphenyl)-N-[3-(3-methyl-1,3-thiazol-3-ium-2-yl)phenyl]acetamide has a molecular weight of 539.78 g/mol, XLogP of 8.64, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-fluoro-2-tetradecoxyphenyl)-N-[3-(3-methyl-1,3-thiazol-3-ium-2-yl)phenyl]acetamide is sourced from PubChem (CID 19924606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).