5-[(2,3,4,5,6-pentamethylphenyl)methyl]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)furan-2-carboxamide

C22H27N3O2S2 — CID 21045903

About 5-[(2,3,4,5,6-pentamethylphenyl)methyl]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)furan-2-carboxamide

5-[(2,3,4,5,6-pentamethylphenyl)methyl]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)furan-2-carboxamide (PubChem CID 21045903) has the molecular formula C22H27N3O2S2 and a molecular weight of 429.61 g/mol. Its IUPAC name is 5-[(2,3,4,5,6-pentamethylphenyl)methyl]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-[(2,3,4,5,6-pentamethylphenyl)methyl]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)furan-2-carboxamide
• PubChem CID: 21045903
• Molecular Formula: C22H27N3O2S2
• Molecular Weight: 429.61 g/mol
• Exact Mass: 429.15
• IUPAC Name: 5-[(2,3,4,5,6-pentamethylphenyl)methyl]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)furan-2-carboxamide
• SMILES: CCCSc1nnc(NC(=O)c2ccc(Cc3c(C)c(C)c(C)c(C)c3C)o2)s1
• InChI: InChI=1S/C22H27N3O2S2/c1-7-10-28-22-25-24-21(29-22)23-20(26)19-9-8-17(27-19)11-18-15(5)13(3)12(2)14(4)16(18)6/h8-9H,7,10-11H2,1-6H3,(H,23,24,26)
• InChIKey: OJRWCNXBZMEHCP-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 68.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.61
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 5-[(2,3,4,5,6-pentamethylphenyl)methyl]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)furan-2-carboxamide?

The IUPAC name of 5-[(2,3,4,5,6-pentamethylphenyl)methyl]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)furan-2-carboxamide (CID 21045903) is 5-[(2,3,4,5,6-pentamethylphenyl)methyl]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)furan-2-carboxamide.

What is the SMILES notation for 5-[(2,3,4,5,6-pentamethylphenyl)methyl]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)furan-2-carboxamide?

The canonical SMILES for 5-[(2,3,4,5,6-pentamethylphenyl)methyl]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)furan-2-carboxamide is CCCSc1nnc(NC(=O)c2ccc(Cc3c(C)c(C)c(C)c(C)c3C)o2)s1.

What is the InChIKey of 5-[(2,3,4,5,6-pentamethylphenyl)methyl]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)furan-2-carboxamide?

The InChIKey is OJRWCNXBZMEHCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2S2/c1-7-10-28-22-25-24-21(29-22)23-20(26)19-9-8-17(27-19)11-18-15(5)13(3)12(2)14(4)16(18)6/h8-9H,7,10-11H2,1-6H3,(H,23,24,26).

What are the key properties of 5-[(2,3,4,5,6-pentamethylphenyl)methyl]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)furan-2-carboxamide?

5-[(2,3,4,5,6-pentamethylphenyl)methyl]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)furan-2-carboxamide has a molecular weight of 429.61 g/mol, XLogP of 6.02, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2,3,4,5,6-pentamethylphenyl)methyl]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)furan-2-carboxamide is sourced from PubChem (CID 21045903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).