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

C24H23N3O2S2 — CID 21048084

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

N-(5-benzylsulfanyl-1,2,4-thiadiazol-3-yl)-5-[(2,4,6-trimethylphenyl)methyl]furan-2-carboxamide (PubChem CID 21048084) has the molecular formula C24H23N3O2S2 and a molecular weight of 449.60 g/mol. Its IUPAC name is N-(5-benzylsulfanyl-1,2,4-thiadiazol-3-yl)-5-[(2,4,6-trimethylphenyl)methyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-(5-benzylsulfanyl-1,2,4-thiadiazol-3-yl)-5-[(2,4,6-trimethylphenyl)methyl]furan-2-carboxamide
• PubChem CID: 21048084
• Molecular Formula: C24H23N3O2S2
• Molecular Weight: 449.60 g/mol
• Exact Mass: 449.12
• IUPAC Name: N-(5-benzylsulfanyl-1,2,4-thiadiazol-3-yl)-5-[(2,4,6-trimethylphenyl)methyl]furan-2-carboxamide
• SMILES: Cc1cc(C)c(Cc2ccc(C(=O)Nc3nsc(SCc4ccccc4)n3)o2)c(C)c1
• InChI: InChI=1S/C24H23N3O2S2/c1-15-11-16(2)20(17(3)12-15)13-19-9-10-21(29-19)22(28)25-23-26-24(31-27-23)30-14-18-7-5-4-6-8-18/h4-12H,13-14H2,1-3H3,(H,25,27,28)
• InChIKey: MZQUPZJVTIXORL-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 68.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.60
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(5-benzylsulfanyl-1,2,4-thiadiazol-3-yl)-5-[(2,4,6-trimethylphenyl)methyl]furan-2-carboxamide?

The IUPAC name of N-(5-benzylsulfanyl-1,2,4-thiadiazol-3-yl)-5-[(2,4,6-trimethylphenyl)methyl]furan-2-carboxamide (CID 21048084) is N-(5-benzylsulfanyl-1,2,4-thiadiazol-3-yl)-5-[(2,4,6-trimethylphenyl)methyl]furan-2-carboxamide.

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

The canonical SMILES for N-(5-benzylsulfanyl-1,2,4-thiadiazol-3-yl)-5-[(2,4,6-trimethylphenyl)methyl]furan-2-carboxamide is Cc1cc(C)c(Cc2ccc(C(=O)Nc3nsc(SCc4ccccc4)n3)o2)c(C)c1.

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

The InChIKey is MZQUPZJVTIXORL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O2S2/c1-15-11-16(2)20(17(3)12-15)13-19-9-10-21(29-19)22(28)25-23-26-24(31-27-23)30-14-18-7-5-4-6-8-18/h4-12H,13-14H2,1-3H3,(H,25,27,28).

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

N-(5-benzylsulfanyl-1,2,4-thiadiazol-3-yl)-5-[(2,4,6-trimethylphenyl)methyl]furan-2-carboxamide has a molecular weight of 449.60 g/mol, XLogP of 6.19, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-benzylsulfanyl-1,2,4-thiadiazol-3-yl)-5-[(2,4,6-trimethylphenyl)methyl]furan-2-carboxamide is sourced from PubChem (CID 21048084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).