2-chloro-N-[5-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide

C19H15ClN6O5S2 — CID 100628997

About 2-chloro-N-[5-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide

2-chloro-N-[5-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 100628997) has the molecular formula C19H15ClN6O5S2 and a molecular weight of 506.95 g/mol. Its IUPAC name is 2-chloro-N-[5-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[5-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
• PubChem CID: 100628997
• Molecular Formula: C19H15ClN6O5S2
• Molecular Weight: 506.95 g/mol
• Exact Mass: 506.02
• IUPAC Name: 2-chloro-N-[5-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
• SMILES: COc1ccc(-c2noc(CNS(=O)(=O)c3nnc(NC(=O)c4ccccc4Cl)s3)n2)cc1
• InChI: InChI=1S/C19H15ClN6O5S2/c1-30-12-8-6-11(7-9-12)16-22-15(31-26-16)10-21-33(28,29)19-25-24-18(32-19)23-17(27)13-4-2-3-5-14(13)20/h2-9,21H,10H2,1H3,(H,23,24,27)
• InChIKey: OLHKNDFSKVCGEK-UHFFFAOYSA-N
• XLogP: 2.98
• TPSA: 149.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.95
LogP ≤ 5	2.98
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 2-chloro-N-[5-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?

The IUPAC name of 2-chloro-N-[5-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide (CID 100628997) is 2-chloro-N-[5-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide.

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

The canonical SMILES for 2-chloro-N-[5-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide is COc1ccc(-c2noc(CNS(=O)(=O)c3nnc(NC(=O)c4ccccc4Cl)s3)n2)cc1.

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

The InChIKey is OLHKNDFSKVCGEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN6O5S2/c1-30-12-8-6-11(7-9-12)16-22-15(31-26-16)10-21-33(28,29)19-25-24-18(32-19)23-17(27)13-4-2-3-5-14(13)20/h2-9,21H,10H2,1H3,(H,23,24,27).

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

2-chloro-N-[5-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 506.95 g/mol, XLogP of 2.98, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[5-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 100628997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).