N-[5-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl-methylsulfamoyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide

C24H26N6O4S2 — CID 100605674

About N-[5-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl-methylsulfamoyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide

N-[5-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl-methylsulfamoyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide (PubChem CID 100605674) has the molecular formula C24H26N6O4S2 and a molecular weight of 526.64 g/mol. Its IUPAC name is N-[5-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl-methylsulfamoyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide.

Molecular Properties

• Compound Name: N-[5-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl-methylsulfamoyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide
• PubChem CID: 100605674
• Molecular Formula: C24H26N6O4S2
• Molecular Weight: 526.64 g/mol
• Exact Mass: 526.15
• IUPAC Name: N-[5-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl-methylsulfamoyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide
• SMILES: Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)N(C)Cc3nc(-c4ccc(C(C)(C)C)cc4)no3)s2)c1
• InChI: InChI=1S/C24H26N6O4S2/c1-15-7-6-8-17(13-15)21(31)26-22-27-28-23(35-22)36(32,33)30(5)14-19-25-20(29-34-19)16-9-11-18(12-10-16)24(2,3)4/h6-13H,14H2,1-5H3,(H,26,27,31)
• InChIKey: XKUKHHWRJOCIAX-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 131.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.64
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl-methylsulfamoyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide?

The IUPAC name of N-[5-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl-methylsulfamoyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide (CID 100605674) is N-[5-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl-methylsulfamoyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide.

What is the SMILES notation for N-[5-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl-methylsulfamoyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide?

The canonical SMILES for N-[5-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl-methylsulfamoyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide is Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)N(C)Cc3nc(-c4ccc(C(C)(C)C)cc4)no3)s2)c1.

What is the InChIKey of N-[5-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl-methylsulfamoyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide?

The InChIKey is XKUKHHWRJOCIAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O4S2/c1-15-7-6-8-17(13-15)21(31)26-22-27-28-23(35-22)36(32,33)30(5)14-19-25-20(29-34-19)16-9-11-18(12-10-16)24(2,3)4/h6-13H,14H2,1-5H3,(H,26,27,31).

What are the key properties of N-[5-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl-methylsulfamoyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide?

N-[5-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl-methylsulfamoyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide has a molecular weight of 526.64 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl-methylsulfamoyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide is sourced from PubChem (CID 100605674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).