2-(3-acetyl-2-tetradecoxyphenoxy)-N-[2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide

C35H50N2O4S — CID 56978288

About 2-(3-acetyl-2-tetradecoxyphenoxy)-N-[2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide

2-(3-acetyl-2-tetradecoxyphenoxy)-N-[2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide (PubChem CID 56978288) has the molecular formula C35H50N2O4S and a molecular weight of 594.86 g/mol. Its IUPAC name is 2-(3-acetyl-2-tetradecoxyphenoxy)-N-[2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-(3-acetyl-2-tetradecoxyphenoxy)-N-[2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide
• PubChem CID: 56978288
• Molecular Formula: C35H50N2O4S
• Molecular Weight: 594.86 g/mol
• Exact Mass: 594.35
• IUPAC Name: 2-(3-acetyl-2-tetradecoxyphenoxy)-N-[2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide
• SMILES: CCCCCCCCCCCCCCOc1c(OCC(=O)Nc2ccccc2CN2C=C(C)SC2)cccc1C(C)=O
• InChI: InChI=1S/C35H50N2O4S/c1-4-5-6-7-8-9-10-11-12-13-14-17-23-40-35-31(29(3)38)20-18-22-33(35)41-26-34(39)36-32-21-16-15-19-30(32)25-37-24-28(2)42-27-37/h15-16,18-22,24H,4-14,17,23,25-27H2,1-3H3,(H,36,39)
• InChIKey: DTDTUYOSDQHEGW-UHFFFAOYSA-N
• XLogP: 9.35
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 21
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.86
LogP ≤ 5	9.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(3-acetyl-2-tetradecoxyphenoxy)-N-[2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide?

The IUPAC name of 2-(3-acetyl-2-tetradecoxyphenoxy)-N-[2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide (CID 56978288) is 2-(3-acetyl-2-tetradecoxyphenoxy)-N-[2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide.

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

The canonical SMILES for 2-(3-acetyl-2-tetradecoxyphenoxy)-N-[2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide is CCCCCCCCCCCCCCOc1c(OCC(=O)Nc2ccccc2CN2C=C(C)SC2)cccc1C(C)=O.

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

The InChIKey is DTDTUYOSDQHEGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H50N2O4S/c1-4-5-6-7-8-9-10-11-12-13-14-17-23-40-35-31(29(3)38)20-18-22-33(35)41-26-34(39)36-32-21-16-15-19-30(32)25-37-24-28(2)42-27-37/h15-16,18-22,24H,4-14,17,23,25-27H2,1-3H3,(H,36,39).

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

2-(3-acetyl-2-tetradecoxyphenoxy)-N-[2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide has a molecular weight of 594.86 g/mol, XLogP of 9.35, 21 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-acetyl-2-tetradecoxyphenoxy)-N-[2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide is sourced from PubChem (CID 56978288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).