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

C32H45FN2O2S — CID 57259402

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

N-(3-fluoro-4-tetradecoxyphenyl)-3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]benzamide (PubChem CID 57259402) has the molecular formula C32H45FN2O2S and a molecular weight of 540.79 g/mol. Its IUPAC name is N-(3-fluoro-4-tetradecoxyphenyl)-3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]benzamide.

Molecular Properties

• Compound Name: N-(3-fluoro-4-tetradecoxyphenyl)-3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]benzamide
• PubChem CID: 57259402
• Molecular Formula: C32H45FN2O2S
• Molecular Weight: 540.79 g/mol
• Exact Mass: 540.32
• IUPAC Name: N-(3-fluoro-4-tetradecoxyphenyl)-3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]benzamide
• SMILES: CCCCCCCCCCCCCCOc1ccc(NC(=O)c2cccc(CN3C=C(C)SC3)c2)cc1F
• InChI: InChI=1S/C32H45FN2O2S/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)24-35-23-26(2)38-25-35/h15-19,21-23H,3-14,20,24-25H2,1-2H3,(H,34,36)
• InChIKey: GPXYUAPCVGMXPR-UHFFFAOYSA-N
• XLogP: 9.53
• TPSA: 41.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 18
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.79
LogP ≤ 5	9.53
H-Bond Donors ≤ 5	1
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-(3-fluoro-4-tetradecoxyphenyl)-3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]benzamide?

The IUPAC name of N-(3-fluoro-4-tetradecoxyphenyl)-3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]benzamide (CID 57259402) is N-(3-fluoro-4-tetradecoxyphenyl)-3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]benzamide.

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

The canonical SMILES for N-(3-fluoro-4-tetradecoxyphenyl)-3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]benzamide is CCCCCCCCCCCCCCOc1ccc(NC(=O)c2cccc(CN3C=C(C)SC3)c2)cc1F.

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

The InChIKey is GPXYUAPCVGMXPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45FN2O2S/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)24-35-23-26(2)38-25-35/h15-19,21-23H,3-14,20,24-25H2,1-2H3,(H,34,36).

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

N-(3-fluoro-4-tetradecoxyphenyl)-3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]benzamide has a molecular weight of 540.79 g/mol, XLogP of 9.53, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-fluoro-4-tetradecoxyphenyl)-3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]benzamide is sourced from PubChem (CID 57259402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).