2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide

C26H26N4O3S3 — CID 100565729

About 2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide

2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide (PubChem CID 100565729) has the molecular formula C26H26N4O3S3 and a molecular weight of 538.72 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
• PubChem CID: 100565729
• Molecular Formula: C26H26N4O3S3
• Molecular Weight: 538.72 g/mol
• Exact Mass: 538.12
• IUPAC Name: 2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
• SMILES: CC(C)c1ccc(N(CC(=O)Nc2nnc(SCc3ccccc3)s2)S(=O)(=O)c2ccccc2)cc1
• InChI: InChI=1S/C26H26N4O3S3/c1-19(2)21-13-15-22(16-14-21)30(36(32,33)23-11-7-4-8-12-23)17-24(31)27-25-28-29-26(35-25)34-18-20-9-5-3-6-10-20/h3-16,19H,17-18H2,1-2H3,(H,27,28,31)
• InChIKey: UPJVNGDTQGCLAG-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 92.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.72
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?

The IUPAC name of 2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide (CID 100565729) is 2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide.

What is the SMILES notation for 2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?

The canonical SMILES for 2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide is CC(C)c1ccc(N(CC(=O)Nc2nnc(SCc3ccccc3)s2)S(=O)(=O)c2ccccc2)cc1.

What is the InChIKey of 2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?

The InChIKey is UPJVNGDTQGCLAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O3S3/c1-19(2)21-13-15-22(16-14-21)30(36(32,33)23-11-7-4-8-12-23)17-24(31)27-25-28-29-26(35-25)34-18-20-9-5-3-6-10-20/h3-16,19H,17-18H2,1-2H3,(H,27,28,31).

What are the key properties of 2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?

2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide has a molecular weight of 538.72 g/mol, XLogP of 5.79, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide is sourced from PubChem (CID 100565729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).