2-[[5-[(3-chloroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3,4-dichlorophenyl)acetamide

C17H13Cl3N4O2S — CID 1124651

About 2-[[5-[(3-chloroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3,4-dichlorophenyl)acetamide

2-[[5-[(3-chloroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3,4-dichlorophenyl)acetamide (PubChem CID 1124651) has the molecular formula C17H13Cl3N4O2S and a molecular weight of 443.74 g/mol. Its IUPAC name is 2-[[5-[(3-chloroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3,4-dichlorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-[(3-chloroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3,4-dichlorophenyl)acetamide
• PubChem CID: 1124651
• Molecular Formula: C17H13Cl3N4O2S
• Molecular Weight: 443.74 g/mol
• Exact Mass: 441.98
• IUPAC Name: 2-[[5-[(3-chloroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3,4-dichlorophenyl)acetamide
• SMILES: O=C(CSc1nnc(CNc2cccc(Cl)c2)o1)Nc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C17H13Cl3N4O2S/c18-10-2-1-3-11(6-10)21-8-16-23-24-17(26-16)27-9-15(25)22-12-4-5-13(19)14(20)7-12/h1-7,21H,8-9H2,(H,22,25)
• InChIKey: TZXJXLUQNGAWPP-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 80.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.74
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(3-chloroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3,4-dichlorophenyl)acetamide?

The IUPAC name of 2-[[5-[(3-chloroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3,4-dichlorophenyl)acetamide (CID 1124651) is 2-[[5-[(3-chloroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3,4-dichlorophenyl)acetamide.

What is the SMILES notation for 2-[[5-[(3-chloroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3,4-dichlorophenyl)acetamide?

The canonical SMILES for 2-[[5-[(3-chloroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3,4-dichlorophenyl)acetamide is O=C(CSc1nnc(CNc2cccc(Cl)c2)o1)Nc1ccc(Cl)c(Cl)c1.

What is the InChIKey of 2-[[5-[(3-chloroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3,4-dichlorophenyl)acetamide?

The InChIKey is TZXJXLUQNGAWPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl3N4O2S/c18-10-2-1-3-11(6-10)21-8-16-23-24-17(26-16)27-9-15(25)22-12-4-5-13(19)14(20)7-12/h1-7,21H,8-9H2,(H,22,25).

What are the key properties of 2-[[5-[(3-chloroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3,4-dichlorophenyl)acetamide?

2-[[5-[(3-chloroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3,4-dichlorophenyl)acetamide has a molecular weight of 443.74 g/mol, XLogP of 5.37, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[(3-chloroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3,4-dichlorophenyl)acetamide is sourced from PubChem (CID 1124651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).