2-(4-chloro-2-tetradecoxyphenoxy)-N-[4-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide

C33H47ClN2O3S — CID 57047242

About 2-(4-chloro-2-tetradecoxyphenoxy)-N-[4-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide

2-(4-chloro-2-tetradecoxyphenoxy)-N-[4-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide (PubChem CID 57047242) has the molecular formula C33H47ClN2O3S and a molecular weight of 587.27 g/mol. Its IUPAC name is 2-(4-chloro-2-tetradecoxyphenoxy)-N-[4-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-(4-chloro-2-tetradecoxyphenoxy)-N-[4-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide
• PubChem CID: 57047242
• Molecular Formula: C33H47ClN2O3S
• Molecular Weight: 587.27 g/mol
• Exact Mass: 586.30
• IUPAC Name: 2-(4-chloro-2-tetradecoxyphenoxy)-N-[4-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide
• SMILES: CCCCCCCCCCCCCCOc1cc(Cl)ccc1OCC(=O)Nc1ccc(CN2CSC=C2C)cc1
• InChI: InChI=1S/C33H47ClN2O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-21-38-32-22-29(34)17-20-31(32)39-24-33(37)35-30-18-15-28(16-19-30)23-36-26-40-25-27(36)2/h15-20,22,25H,3-14,21,23-24,26H2,1-2H3,(H,35,37)
• InChIKey: HQDAFTCCTQYETQ-UHFFFAOYSA-N
• XLogP: 9.81
• TPSA: 50.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 20
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.27
LogP ≤ 5	9.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-tetradecoxyphenoxy)-N-[4-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide?

The IUPAC name of 2-(4-chloro-2-tetradecoxyphenoxy)-N-[4-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide (CID 57047242) is 2-(4-chloro-2-tetradecoxyphenoxy)-N-[4-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide.

What is the SMILES notation for 2-(4-chloro-2-tetradecoxyphenoxy)-N-[4-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide?

The canonical SMILES for 2-(4-chloro-2-tetradecoxyphenoxy)-N-[4-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide is CCCCCCCCCCCCCCOc1cc(Cl)ccc1OCC(=O)Nc1ccc(CN2CSC=C2C)cc1.

What is the InChIKey of 2-(4-chloro-2-tetradecoxyphenoxy)-N-[4-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide?

The InChIKey is HQDAFTCCTQYETQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H47ClN2O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-21-38-32-22-29(34)17-20-31(32)39-24-33(37)35-30-18-15-28(16-19-30)23-36-26-40-25-27(36)2/h15-20,22,25H,3-14,21,23-24,26H2,1-2H3,(H,35,37).

What are the key properties of 2-(4-chloro-2-tetradecoxyphenoxy)-N-[4-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide?

2-(4-chloro-2-tetradecoxyphenoxy)-N-[4-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide has a molecular weight of 587.27 g/mol, XLogP of 9.81, 20 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chloro-2-tetradecoxyphenoxy)-N-[4-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide is sourced from PubChem (CID 57047242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).