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

C18H14Cl2N6O4S3 — CID 100651665

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

2,4-dichloro-N-[5-[ethyl-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 100651665) has the molecular formula C18H14Cl2N6O4S3 and a molecular weight of 545.46 g/mol. Its IUPAC name is 2,4-dichloro-N-[5-[ethyl-[(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-[ethyl-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
• PubChem CID: 100651665
• Molecular Formula: C18H14Cl2N6O4S3
• Molecular Weight: 545.46 g/mol
• Exact Mass: 543.96
• IUPAC Name: 2,4-dichloro-N-[5-[ethyl-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
• SMILES: CCN(Cc1nc(-c2cccs2)no1)S(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2Cl)s1
• InChI: InChI=1S/C18H14Cl2N6O4S3/c1-2-26(9-14-21-15(25-30-14)13-4-3-7-31-13)33(28,29)18-24-23-17(32-18)22-16(27)11-6-5-10(19)8-12(11)20/h3-8H,2,9H2,1H3,(H,22,23,27)
• InChIKey: XEAVSRZECDTFOO-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 131.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.46
LogP ≤ 5	4.42
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-[ethyl-[(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-[ethyl-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide (CID 100651665) is 2,4-dichloro-N-[5-[ethyl-[(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-[ethyl-[(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-[ethyl-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide is CCN(Cc1nc(-c2cccs2)no1)S(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2Cl)s1.

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

The InChIKey is XEAVSRZECDTFOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2N6O4S3/c1-2-26(9-14-21-15(25-30-14)13-4-3-7-31-13)33(28,29)18-24-23-17(32-18)22-16(27)11-6-5-10(19)8-12(11)20/h3-8H,2,9H2,1H3,(H,22,23,27).

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

2,4-dichloro-N-[5-[ethyl-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 545.46 g/mol, XLogP of 4.42, 8 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-[ethyl-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 100651665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).