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

C33H46FN2O3S+ — CID 19923728

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

2-(3-fluoro-2-tetradecoxyphenoxy)-N-[3-[(2-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide (PubChem CID 19923728) has the molecular formula C33H46FN2O3S+ and a molecular weight of 569.81 g/mol. Its IUPAC name is 2-(3-fluoro-2-tetradecoxyphenoxy)-N-[3-[(2-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-(3-fluoro-2-tetradecoxyphenoxy)-N-[3-[(2-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide
• PubChem CID: 19923728
• Molecular Formula: C33H46FN2O3S+
• Molecular Weight: 569.81 g/mol
• Exact Mass: 569.32
• IUPAC Name: 2-(3-fluoro-2-tetradecoxyphenoxy)-N-[3-[(2-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide
• SMILES: CCCCCCCCCCCCCCOc1c(F)cccc1OCC(=O)Nc1cccc(C[n+]2ccsc2C)c1
• InChI: InChI=1S/C33H45FN2O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-22-38-33-30(34)19-16-20-31(33)39-26-32(37)35-29-18-15-17-28(24-29)25-36-21-23-40-27(36)2/h15-21,23-24H,3-14,22,25-26H2,1-2H3/p+1
• InChIKey: XJFIOMLMCDSAKG-UHFFFAOYSA-O
• XLogP: 8.63
• TPSA: 51.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 20
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.81
LogP ≤ 5	8.63
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-2-tetradecoxyphenoxy)-N-[3-[(2-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide?

The IUPAC name of 2-(3-fluoro-2-tetradecoxyphenoxy)-N-[3-[(2-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide (CID 19923728) is 2-(3-fluoro-2-tetradecoxyphenoxy)-N-[3-[(2-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide.

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

The canonical SMILES for 2-(3-fluoro-2-tetradecoxyphenoxy)-N-[3-[(2-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide is CCCCCCCCCCCCCCOc1c(F)cccc1OCC(=O)Nc1cccc(C[n+]2ccsc2C)c1.

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

The InChIKey is XJFIOMLMCDSAKG-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H45FN2O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-22-38-33-30(34)19-16-20-31(33)39-26-32(37)35-29-18-15-17-28(24-29)25-36-21-23-40-27(36)2/h15-21,23-24H,3-14,22,25-26H2,1-2H3/p+1.

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

2-(3-fluoro-2-tetradecoxyphenoxy)-N-[3-[(2-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide has a molecular weight of 569.81 g/mol, XLogP of 8.63, 20 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-fluoro-2-tetradecoxyphenoxy)-N-[3-[(2-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide is sourced from PubChem (CID 19923728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).