2-(3-fluoro-4-tetradecoxyphenoxy)-N-[3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]acetamide

C32H44FN2O3S+ — CID 19924730

About 2-(3-fluoro-4-tetradecoxyphenoxy)-N-[3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]acetamide

2-(3-fluoro-4-tetradecoxyphenoxy)-N-[3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]acetamide (PubChem CID 19924730) has the molecular formula C32H44FN2O3S+ and a molecular weight of 555.78 g/mol. Its IUPAC name is 2-(3-fluoro-4-tetradecoxyphenoxy)-N-[3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-(3-fluoro-4-tetradecoxyphenoxy)-N-[3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]acetamide
• PubChem CID: 19924730
• Molecular Formula: C32H44FN2O3S+
• Molecular Weight: 555.78 g/mol
• Exact Mass: 555.31
• IUPAC Name: 2-(3-fluoro-4-tetradecoxyphenoxy)-N-[3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]acetamide
• SMILES: CCCCCCCCCCCCCCOc1ccc(OCC(=O)Nc2cccc(C[n+]3ccsc3)c2)cc1F
• InChI: InChI=1S/C32H43FN2O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-20-37-31-18-17-29(23-30(31)33)38-25-32(36)34-28-16-14-15-27(22-28)24-35-19-21-39-26-35/h14-19,21-23,26H,2-13,20,24-25H2,1H3/p+1
• InChIKey: VFRKVDHVYHUQJW-UHFFFAOYSA-O
• XLogP: 8.32
• TPSA: 51.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 20
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.78
LogP ≤ 5	8.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-4-tetradecoxyphenoxy)-N-[3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]acetamide?

The IUPAC name of 2-(3-fluoro-4-tetradecoxyphenoxy)-N-[3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]acetamide (CID 19924730) is 2-(3-fluoro-4-tetradecoxyphenoxy)-N-[3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]acetamide.

What is the SMILES notation for 2-(3-fluoro-4-tetradecoxyphenoxy)-N-[3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]acetamide?

The canonical SMILES for 2-(3-fluoro-4-tetradecoxyphenoxy)-N-[3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]acetamide is CCCCCCCCCCCCCCOc1ccc(OCC(=O)Nc2cccc(C[n+]3ccsc3)c2)cc1F.

What is the InChIKey of 2-(3-fluoro-4-tetradecoxyphenoxy)-N-[3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]acetamide?

The InChIKey is VFRKVDHVYHUQJW-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H43FN2O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-20-37-31-18-17-29(23-30(31)33)38-25-32(36)34-28-16-14-15-27(22-28)24-35-19-21-39-26-35/h14-19,21-23,26H,2-13,20,24-25H2,1H3/p+1.

What are the key properties of 2-(3-fluoro-4-tetradecoxyphenoxy)-N-[3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]acetamide?

2-(3-fluoro-4-tetradecoxyphenoxy)-N-[3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]acetamide has a molecular weight of 555.78 g/mol, XLogP of 8.32, 20 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-fluoro-4-tetradecoxyphenoxy)-N-[3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]acetamide is sourced from PubChem (CID 19924730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).