N-(3-fluoro-4-tetradecoxyphenyl)-3-[(4-methyl-1,3-thiazol-3-ium-3-yl)methyl]benzamide

C32H44FN2O2S+ — CID 19924272

About N-(3-fluoro-4-tetradecoxyphenyl)-3-[(4-methyl-1,3-thiazol-3-ium-3-yl)methyl]benzamide

N-(3-fluoro-4-tetradecoxyphenyl)-3-[(4-methyl-1,3-thiazol-3-ium-3-yl)methyl]benzamide (PubChem CID 19924272) has the molecular formula C32H44FN2O2S+ and a molecular weight of 539.78 g/mol. Its IUPAC name is N-(3-fluoro-4-tetradecoxyphenyl)-3-[(4-methyl-1,3-thiazol-3-ium-3-yl)methyl]benzamide.

Molecular Properties

• Compound Name: N-(3-fluoro-4-tetradecoxyphenyl)-3-[(4-methyl-1,3-thiazol-3-ium-3-yl)methyl]benzamide
• PubChem CID: 19924272
• Molecular Formula: C32H44FN2O2S+
• Molecular Weight: 539.78 g/mol
• Exact Mass: 539.31
• IUPAC Name: N-(3-fluoro-4-tetradecoxyphenyl)-3-[(4-methyl-1,3-thiazol-3-ium-3-yl)methyl]benzamide
• SMILES: CCCCCCCCCCCCCCOc1ccc(NC(=O)c2cccc(C[n+]3cscc3C)c2)cc1F
• InChI: InChI=1S/C32H43FN2O2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-20-37-31-19-18-29(22-30(31)33)34-32(36)28-17-15-16-27(21-28)23-35-25-38-24-26(35)2/h15-19,21-22,24-25H,3-14,20,23H2,1-2H3/p+1
• InChIKey: QIPHGPRXUKZSGA-UHFFFAOYSA-O
• XLogP: 8.86
• 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	8.86
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 N-(3-fluoro-4-tetradecoxyphenyl)-3-[(4-methyl-1,3-thiazol-3-ium-3-yl)methyl]benzamide?

The IUPAC name of N-(3-fluoro-4-tetradecoxyphenyl)-3-[(4-methyl-1,3-thiazol-3-ium-3-yl)methyl]benzamide (CID 19924272) is N-(3-fluoro-4-tetradecoxyphenyl)-3-[(4-methyl-1,3-thiazol-3-ium-3-yl)methyl]benzamide.

What is the SMILES notation for N-(3-fluoro-4-tetradecoxyphenyl)-3-[(4-methyl-1,3-thiazol-3-ium-3-yl)methyl]benzamide?

The canonical SMILES for N-(3-fluoro-4-tetradecoxyphenyl)-3-[(4-methyl-1,3-thiazol-3-ium-3-yl)methyl]benzamide is CCCCCCCCCCCCCCOc1ccc(NC(=O)c2cccc(C[n+]3cscc3C)c2)cc1F.

What is the InChIKey of N-(3-fluoro-4-tetradecoxyphenyl)-3-[(4-methyl-1,3-thiazol-3-ium-3-yl)methyl]benzamide?

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

What are the key properties of N-(3-fluoro-4-tetradecoxyphenyl)-3-[(4-methyl-1,3-thiazol-3-ium-3-yl)methyl]benzamide?

N-(3-fluoro-4-tetradecoxyphenyl)-3-[(4-methyl-1,3-thiazol-3-ium-3-yl)methyl]benzamide has a molecular weight of 539.78 g/mol, XLogP of 8.86, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-fluoro-4-tetradecoxyphenyl)-3-[(4-methyl-1,3-thiazol-3-ium-3-yl)methyl]benzamide is sourced from PubChem (CID 19924272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).