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

C19H16N6O4S3 — CID 100505726

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

N-[5-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylbenzamide (PubChem CID 100505726) has the molecular formula C19H16N6O4S3 and a molecular weight of 488.58 g/mol. Its IUPAC name is N-[5-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylbenzamide.

Molecular Properties

• Compound Name: N-[5-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylbenzamide
• PubChem CID: 100505726
• Molecular Formula: C19H16N6O4S3
• Molecular Weight: 488.58 g/mol
• Exact Mass: 488.04
• IUPAC Name: N-[5-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylbenzamide
• SMILES: COc1ccc(-c2nnc(NS(=O)(=O)c3nnc(NC(=O)c4ccccc4C)s3)s2)cc1
• InChI: InChI=1S/C19H16N6O4S3/c1-11-5-3-4-6-14(11)15(26)20-17-22-24-19(31-17)32(27,28)25-18-23-21-16(30-18)12-7-9-13(29-2)10-8-12/h3-10H,1-2H3,(H,23,25)(H,20,22,26)
• InChIKey: HNRZFHZUMPOZDG-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 136.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.58
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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

The IUPAC name of N-[5-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylbenzamide (CID 100505726) is N-[5-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylbenzamide.

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

The canonical SMILES for N-[5-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylbenzamide is COc1ccc(-c2nnc(NS(=O)(=O)c3nnc(NC(=O)c4ccccc4C)s3)s2)cc1.

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

The InChIKey is HNRZFHZUMPOZDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N6O4S3/c1-11-5-3-4-6-14(11)15(26)20-17-22-24-19(31-17)32(27,28)25-18-23-21-16(30-18)12-7-9-13(29-2)10-8-12/h3-10H,1-2H3,(H,23,25)(H,20,22,26).

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

N-[5-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylbenzamide has a molecular weight of 488.58 g/mol, XLogP of 3.43, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylbenzamide is sourced from PubChem (CID 100505726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).