2-(4-tert-butyl-2-tetradecoxyphenoxy)-N-[4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide

C37H57BrN2O3S — CID 173342290

About 2-(4-tert-butyl-2-tetradecoxyphenoxy)-N-[4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide

2-(4-tert-butyl-2-tetradecoxyphenoxy)-N-[4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide (PubChem CID 173342290) has the molecular formula C37H57BrN2O3S and a molecular weight of 689.85 g/mol. Its IUPAC name is 2-(4-tert-butyl-2-tetradecoxyphenoxy)-N-[4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide.

Molecular Properties

• Compound Name: 2-(4-tert-butyl-2-tetradecoxyphenoxy)-N-[4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide
• PubChem CID: 173342290
• Molecular Formula: C37H57BrN2O3S
• Molecular Weight: 689.85 g/mol
• Exact Mass: 688.33
• IUPAC Name: 2-(4-tert-butyl-2-tetradecoxyphenoxy)-N-[4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide
• SMILES: Br.CCCCCCCCCCCCCCOc1cc(C(C)(C)C)ccc1OCC(=O)Nc1ccc(CN2C=C(C)SC2)cc1
• InChI: InChI=1S/C37H56N2O3S.BrH/c1-6-7-8-9-10-11-12-13-14-15-16-17-24-41-35-25-32(37(3,4)5)20-23-34(35)42-28-36(40)38-33-21-18-31(19-22-33)27-39-26-30(2)43-29-39;/h18-23,25-26H,6-17,24,27-29H2,1-5H3,(H,38,40);1H
• InChIKey: HXLWYECQTUJZLI-UHFFFAOYSA-N
• XLogP: 11.03
• TPSA: 50.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 20
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.85
LogP ≤ 5	11.03
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-tert-butyl-2-tetradecoxyphenoxy)-N-[4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide?

The IUPAC name of 2-(4-tert-butyl-2-tetradecoxyphenoxy)-N-[4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide (CID 173342290) is 2-(4-tert-butyl-2-tetradecoxyphenoxy)-N-[4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide.

What is the SMILES notation for 2-(4-tert-butyl-2-tetradecoxyphenoxy)-N-[4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide?

The canonical SMILES for 2-(4-tert-butyl-2-tetradecoxyphenoxy)-N-[4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide is Br.CCCCCCCCCCCCCCOc1cc(C(C)(C)C)ccc1OCC(=O)Nc1ccc(CN2C=C(C)SC2)cc1.

What is the InChIKey of 2-(4-tert-butyl-2-tetradecoxyphenoxy)-N-[4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide?

The InChIKey is HXLWYECQTUJZLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H56N2O3S.BrH/c1-6-7-8-9-10-11-12-13-14-15-16-17-24-41-35-25-32(37(3,4)5)20-23-34(35)42-28-36(40)38-33-21-18-31(19-22-33)27-39-26-30(2)43-29-39;/h18-23,25-26H,6-17,24,27-29H2,1-5H3,(H,38,40);1H.

What are the key properties of 2-(4-tert-butyl-2-tetradecoxyphenoxy)-N-[4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide?

2-(4-tert-butyl-2-tetradecoxyphenoxy)-N-[4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide has a molecular weight of 689.85 g/mol, XLogP of 11.03, 20 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-tert-butyl-2-tetradecoxyphenoxy)-N-[4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide is sourced from PubChem (CID 173342290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).