N-[5-[[4-(1-adamantyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide

C26H28N4O3S2 — CID 100563723

About N-[5-[[4-(1-adamantyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide

N-[5-[[4-(1-adamantyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide (PubChem CID 100563723) has the molecular formula C26H28N4O3S2 and a molecular weight of 508.67 g/mol. Its IUPAC name is N-[5-[[4-(1-adamantyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide.

Molecular Properties

• Compound Name: N-[5-[[4-(1-adamantyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
• PubChem CID: 100563723
• Molecular Formula: C26H28N4O3S2
• Molecular Weight: 508.67 g/mol
• Exact Mass: 508.16
• IUPAC Name: N-[5-[[4-(1-adamantyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
• SMILES: Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)Nc3ccc(C45CC6CC(CC(C6)C4)C5)cc3)s2)cc1
• InChI: InChI=1S/C26H28N4O3S2/c1-16-2-4-20(5-3-16)23(31)27-24-28-29-25(34-24)35(32,33)30-22-8-6-21(7-9-22)26-13-17-10-18(14-26)12-19(11-17)15-26/h2-9,17-19,30H,10-15H2,1H3,(H,27,28,31)
• InChIKey: OCKFOWNMIHDCEP-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 101.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.67
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 N-[5-[[4-(1-adamantyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide?

The IUPAC name of N-[5-[[4-(1-adamantyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide (CID 100563723) is N-[5-[[4-(1-adamantyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide.

What is the SMILES notation for N-[5-[[4-(1-adamantyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide?

The canonical SMILES for N-[5-[[4-(1-adamantyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)Nc3ccc(C45CC6CC(CC(C6)C4)C5)cc3)s2)cc1.

What is the InChIKey of N-[5-[[4-(1-adamantyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide?

The InChIKey is OCKFOWNMIHDCEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O3S2/c1-16-2-4-20(5-3-16)23(31)27-24-28-29-25(34-24)35(32,33)30-22-8-6-21(7-9-22)26-13-17-10-18(14-26)12-19(11-17)15-26/h2-9,17-19,30H,10-15H2,1H3,(H,27,28,31).

What are the key properties of N-[5-[[4-(1-adamantyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide?

N-[5-[[4-(1-adamantyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide has a molecular weight of 508.67 g/mol, XLogP of 5.37, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[4-(1-adamantyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide is sourced from PubChem (CID 100563723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).