5-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-N-(3,4-dimethylphenyl)-1,3,4-thiadiazol-2-amine

C19H16ClN5OS2 — CID 41299417

About 5-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-N-(3,4-dimethylphenyl)-1,3,4-thiadiazol-2-amine

5-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-N-(3,4-dimethylphenyl)-1,3,4-thiadiazol-2-amine (PubChem CID 41299417) has the molecular formula C19H16ClN5OS2 and a molecular weight of 429.96 g/mol. Its IUPAC name is 5-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-N-(3,4-dimethylphenyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

• Compound Name: 5-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-N-(3,4-dimethylphenyl)-1,3,4-thiadiazol-2-amine
• PubChem CID: 41299417
• Molecular Formula: C19H16ClN5OS2
• Molecular Weight: 429.96 g/mol
• Exact Mass: 429.05
• IUPAC Name: 5-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-N-(3,4-dimethylphenyl)-1,3,4-thiadiazol-2-amine
• SMILES: Cc1ccc(Nc2nnc(SCc3nnc(-c4ccccc4Cl)o3)s2)cc1C
• InChI: InChI=1S/C19H16ClN5OS2/c1-11-7-8-13(9-12(11)2)21-18-24-25-19(28-18)27-10-16-22-23-17(26-16)14-5-3-4-6-15(14)20/h3-9H,10H2,1-2H3,(H,21,24)
• InChIKey: AKTRUIIBABTLER-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 76.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.96
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-N-(3,4-dimethylphenyl)-1,3,4-thiadiazol-2-amine?

The IUPAC name of 5-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-N-(3,4-dimethylphenyl)-1,3,4-thiadiazol-2-amine (CID 41299417) is 5-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-N-(3,4-dimethylphenyl)-1,3,4-thiadiazol-2-amine.

What is the SMILES notation for 5-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-N-(3,4-dimethylphenyl)-1,3,4-thiadiazol-2-amine?

The canonical SMILES for 5-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-N-(3,4-dimethylphenyl)-1,3,4-thiadiazol-2-amine is Cc1ccc(Nc2nnc(SCc3nnc(-c4ccccc4Cl)o3)s2)cc1C.

What is the InChIKey of 5-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-N-(3,4-dimethylphenyl)-1,3,4-thiadiazol-2-amine?

The InChIKey is AKTRUIIBABTLER-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN5OS2/c1-11-7-8-13(9-12(11)2)21-18-24-25-19(28-18)27-10-16-22-23-17(26-16)14-5-3-4-6-15(14)20/h3-9H,10H2,1-2H3,(H,21,24).

What are the key properties of 5-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-N-(3,4-dimethylphenyl)-1,3,4-thiadiazol-2-amine?

5-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-N-(3,4-dimethylphenyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 429.96 g/mol, XLogP of 5.89, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-N-(3,4-dimethylphenyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 41299417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).