4-[(4-ethoxy-N-methylsulfonylanilino)methyl]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide

C22H26N4O4S3 — CID 100766029

About 4-[(4-ethoxy-N-methylsulfonylanilino)methyl]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide

4-[(4-ethoxy-N-methylsulfonylanilino)methyl]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide (PubChem CID 100766029) has the molecular formula C22H26N4O4S3 and a molecular weight of 506.68 g/mol. Its IUPAC name is 4-[(4-ethoxy-N-methylsulfonylanilino)methyl]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide.

Molecular Properties

• Compound Name: 4-[(4-ethoxy-N-methylsulfonylanilino)methyl]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
• PubChem CID: 100766029
• Molecular Formula: C22H26N4O4S3
• Molecular Weight: 506.68 g/mol
• Exact Mass: 506.11
• IUPAC Name: 4-[(4-ethoxy-N-methylsulfonylanilino)methyl]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
• SMILES: CCCSc1nnc(NC(=O)c2ccc(CN(c3ccc(OCC)cc3)S(C)(=O)=O)cc2)s1
• InChI: InChI=1S/C22H26N4O4S3/c1-4-14-31-22-25-24-21(32-22)23-20(27)17-8-6-16(7-9-17)15-26(33(3,28)29)18-10-12-19(13-11-18)30-5-2/h6-13H,4-5,14-15H2,1-3H3,(H,23,24,27)
• InChIKey: AEBIJBIYLVDLAJ-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 101.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.68
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethoxy-N-methylsulfonylanilino)methyl]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide?

The IUPAC name of 4-[(4-ethoxy-N-methylsulfonylanilino)methyl]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide (CID 100766029) is 4-[(4-ethoxy-N-methylsulfonylanilino)methyl]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide.

What is the SMILES notation for 4-[(4-ethoxy-N-methylsulfonylanilino)methyl]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide?

The canonical SMILES for 4-[(4-ethoxy-N-methylsulfonylanilino)methyl]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide is CCCSc1nnc(NC(=O)c2ccc(CN(c3ccc(OCC)cc3)S(C)(=O)=O)cc2)s1.

What is the InChIKey of 4-[(4-ethoxy-N-methylsulfonylanilino)methyl]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide?

The InChIKey is AEBIJBIYLVDLAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4S3/c1-4-14-31-22-25-24-21(32-22)23-20(27)17-8-6-16(7-9-17)15-26(33(3,28)29)18-10-12-19(13-11-18)30-5-2/h6-13H,4-5,14-15H2,1-3H3,(H,23,24,27).

What are the key properties of 4-[(4-ethoxy-N-methylsulfonylanilino)methyl]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide?

4-[(4-ethoxy-N-methylsulfonylanilino)methyl]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide has a molecular weight of 506.68 g/mol, XLogP of 4.66, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-ethoxy-N-methylsulfonylanilino)methyl]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide is sourced from PubChem (CID 100766029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).