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

C17H12Cl2N6O4S3 — CID 100760227

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

2,4-dichloro-N-[5-[methyl-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 100760227) has the molecular formula C17H12Cl2N6O4S3 and a molecular weight of 531.43 g/mol. Its IUPAC name is 2,4-dichloro-N-[5-[methyl-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: 2,4-dichloro-N-[5-[methyl-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
• PubChem CID: 100760227
• Molecular Formula: C17H12Cl2N6O4S3
• Molecular Weight: 531.43 g/mol
• Exact Mass: 529.95
• IUPAC Name: 2,4-dichloro-N-[5-[methyl-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
• SMILES: CN(Cc1nc(-c2cccs2)no1)S(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2Cl)s1
• InChI: InChI=1S/C17H12Cl2N6O4S3/c1-25(8-13-20-14(24-29-13)12-3-2-6-30-12)32(27,28)17-23-22-16(31-17)21-15(26)10-5-4-9(18)7-11(10)19/h2-7H,8H2,1H3,(H,21,22,26)
• InChIKey: QRQAFFDZISLZCF-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 131.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.43
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	1
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 2,4-dichloro-N-[5-[methyl-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?

The IUPAC name of 2,4-dichloro-N-[5-[methyl-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide (CID 100760227) is 2,4-dichloro-N-[5-[methyl-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide.

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

The canonical SMILES for 2,4-dichloro-N-[5-[methyl-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide is CN(Cc1nc(-c2cccs2)no1)S(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2Cl)s1.

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

The InChIKey is QRQAFFDZISLZCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2N6O4S3/c1-25(8-13-20-14(24-29-13)12-3-2-6-30-12)32(27,28)17-23-22-16(31-17)21-15(26)10-5-4-9(18)7-11(10)19/h2-7H,8H2,1H3,(H,21,22,26).

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

2,4-dichloro-N-[5-[methyl-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 531.43 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dichloro-N-[5-[methyl-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 100760227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).