4-chloro-N-[5-[methyl-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide

C20H17ClN6O4S2 — CID 100691514

About 4-chloro-N-[5-[methyl-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide

4-chloro-N-[5-[methyl-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 100691514) has the molecular formula C20H17ClN6O4S2 and a molecular weight of 504.98 g/mol. Its IUPAC name is 4-chloro-N-[5-[methyl-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[5-[methyl-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
• PubChem CID: 100691514
• Molecular Formula: C20H17ClN6O4S2
• Molecular Weight: 504.98 g/mol
• Exact Mass: 504.04
• IUPAC Name: 4-chloro-N-[5-[methyl-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
• SMILES: Cc1ccccc1-c1noc(CN(C)S(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)n1
• InChI: InChI=1S/C20H17ClN6O4S2/c1-12-5-3-4-6-15(12)17-22-16(31-26-17)11-27(2)33(29,30)20-25-24-19(32-20)23-18(28)13-7-9-14(21)10-8-13/h3-10H,11H2,1-2H3,(H,23,24,28)
• InChIKey: GIOZJFWGHZRXOY-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 131.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.98
LogP ≤ 5	3.62
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 4-chloro-N-[5-[methyl-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?

The IUPAC name of 4-chloro-N-[5-[methyl-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide (CID 100691514) is 4-chloro-N-[5-[methyl-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide.

What is the SMILES notation for 4-chloro-N-[5-[methyl-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?

The canonical SMILES for 4-chloro-N-[5-[methyl-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide is Cc1ccccc1-c1noc(CN(C)S(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)n1.

What is the InChIKey of 4-chloro-N-[5-[methyl-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?

The InChIKey is GIOZJFWGHZRXOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN6O4S2/c1-12-5-3-4-6-15(12)17-22-16(31-26-17)11-27(2)33(29,30)20-25-24-19(32-20)23-18(28)13-7-9-14(21)10-8-13/h3-10H,11H2,1-2H3,(H,23,24,28).

What are the key properties of 4-chloro-N-[5-[methyl-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?

4-chloro-N-[5-[methyl-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 504.98 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[5-[methyl-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 100691514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).