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

C18H15ClN6O4S3 — CID 100616679

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

2-chloro-N-[5-[ethyl-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 100616679) has the molecular formula C18H15ClN6O4S3 and a molecular weight of 511.01 g/mol. Its IUPAC name is 2-chloro-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-chloro-N-[5-[ethyl-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
• PubChem CID: 100616679
• Molecular Formula: C18H15ClN6O4S3
• Molecular Weight: 511.01 g/mol
• Exact Mass: 510.00
• IUPAC Name: 2-chloro-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)c2ccccc2Cl)s1
• InChI: InChI=1S/C18H15ClN6O4S3/c1-2-25(10-14-20-15(24-29-14)13-8-5-9-30-13)32(27,28)18-23-22-17(31-18)21-16(26)11-6-3-4-7-12(11)19/h3-9H,2,10H2,1H3,(H,21,22,26)
• InChIKey: CLQRFVSPZDESDX-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 131.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.01
LogP ≤ 5	3.77
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-chloro-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-chloro-N-[5-[ethyl-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide (CID 100616679) is 2-chloro-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-chloro-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-chloro-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)c2ccccc2Cl)s1.

What is the InChIKey of 2-chloro-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 CLQRFVSPZDESDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN6O4S3/c1-2-25(10-14-20-15(24-29-14)13-8-5-9-30-13)32(27,28)18-23-22-17(31-18)21-16(26)11-6-3-4-7-12(11)19/h3-9H,2,10H2,1H3,(H,21,22,26).

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

2-chloro-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 511.01 g/mol, XLogP of 3.77, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-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 100616679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).