N-[3-acetyl-2-[2-[2-(4-tert-butylphenoxy)ethoxy]-5-chlorophenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide

C24H28ClN3O4S — CID 23613424

About N-[3-acetyl-2-[2-[2-(4-tert-butylphenoxy)ethoxy]-5-chlorophenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide

N-[3-acetyl-2-[2-[2-(4-tert-butylphenoxy)ethoxy]-5-chlorophenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide (PubChem CID 23613424) has the molecular formula C24H28ClN3O4S and a molecular weight of 490.03 g/mol. Its IUPAC name is N-[3-acetyl-2-[2-[2-(4-tert-butylphenoxy)ethoxy]-5-chlorophenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide.

Molecular Properties

• Compound Name: N-[3-acetyl-2-[2-[2-(4-tert-butylphenoxy)ethoxy]-5-chlorophenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide
• PubChem CID: 23613424
• Molecular Formula: C24H28ClN3O4S
• Molecular Weight: 490.03 g/mol
• Exact Mass: 489.15
• IUPAC Name: N-[3-acetyl-2-[2-[2-(4-tert-butylphenoxy)ethoxy]-5-chlorophenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide
• SMILES: CC(=O)NC1=NN(C(C)=O)C(c2cc(Cl)ccc2OCCOc2ccc(C(C)(C)C)cc2)S1
• InChI: InChI=1S/C24H28ClN3O4S/c1-15(29)26-23-27-28(16(2)30)22(33-23)20-14-18(25)8-11-21(20)32-13-12-31-19-9-6-17(7-10-19)24(3,4)5/h6-11,14,22H,12-13H2,1-5H3,(H,26,27,29)
• InChIKey: JGNGWEDZAPHFKL-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 80.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.03
LogP ≤ 5	5.10
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 N-[3-acetyl-2-[2-[2-(4-tert-butylphenoxy)ethoxy]-5-chlorophenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide?

The IUPAC name of N-[3-acetyl-2-[2-[2-(4-tert-butylphenoxy)ethoxy]-5-chlorophenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide (CID 23613424) is N-[3-acetyl-2-[2-[2-(4-tert-butylphenoxy)ethoxy]-5-chlorophenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide.

What is the SMILES notation for N-[3-acetyl-2-[2-[2-(4-tert-butylphenoxy)ethoxy]-5-chlorophenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide?

The canonical SMILES for N-[3-acetyl-2-[2-[2-(4-tert-butylphenoxy)ethoxy]-5-chlorophenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide is CC(=O)NC1=NN(C(C)=O)C(c2cc(Cl)ccc2OCCOc2ccc(C(C)(C)C)cc2)S1.

What is the InChIKey of N-[3-acetyl-2-[2-[2-(4-tert-butylphenoxy)ethoxy]-5-chlorophenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide?

The InChIKey is JGNGWEDZAPHFKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN3O4S/c1-15(29)26-23-27-28(16(2)30)22(33-23)20-14-18(25)8-11-21(20)32-13-12-31-19-9-6-17(7-10-19)24(3,4)5/h6-11,14,22H,12-13H2,1-5H3,(H,26,27,29).

What are the key properties of N-[3-acetyl-2-[2-[2-(4-tert-butylphenoxy)ethoxy]-5-chlorophenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide?

N-[3-acetyl-2-[2-[2-(4-tert-butylphenoxy)ethoxy]-5-chlorophenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide has a molecular weight of 490.03 g/mol, XLogP of 5.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-acetyl-2-[2-[2-(4-tert-butylphenoxy)ethoxy]-5-chlorophenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide is sourced from PubChem (CID 23613424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).