3,4,6-trimethyl-N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-benzofuran-2-carboxamide

C22H21N3O2S2 — CID 18864775

About 3,4,6-trimethyl-N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-benzofuran-2-carboxamide

3,4,6-trimethyl-N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-benzofuran-2-carboxamide (PubChem CID 18864775) has the molecular formula C22H21N3O2S2 and a molecular weight of 423.56 g/mol. Its IUPAC name is 3,4,6-trimethyl-N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: 3,4,6-trimethyl-N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-benzofuran-2-carboxamide
• PubChem CID: 18864775
• Molecular Formula: C22H21N3O2S2
• Molecular Weight: 423.56 g/mol
• Exact Mass: 423.11
• IUPAC Name: 3,4,6-trimethyl-N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-benzofuran-2-carboxamide
• SMILES: Cc1ccc(CSc2nnc(NC(=O)c3oc4cc(C)cc(C)c4c3C)s2)cc1
• InChI: InChI=1S/C22H21N3O2S2/c1-12-5-7-16(8-6-12)11-28-22-25-24-21(29-22)23-20(26)19-15(4)18-14(3)9-13(2)10-17(18)27-19/h5-10H,11H2,1-4H3,(H,23,24,26)
• InChIKey: YVFKWVZNFRUMPX-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 68.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	423.56
LogP ≤ 5	6.06
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 3,4,6-trimethyl-N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-benzofuran-2-carboxamide?

The IUPAC name of 3,4,6-trimethyl-N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-benzofuran-2-carboxamide (CID 18864775) is 3,4,6-trimethyl-N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-benzofuran-2-carboxamide.

What is the SMILES notation for 3,4,6-trimethyl-N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-benzofuran-2-carboxamide?

The canonical SMILES for 3,4,6-trimethyl-N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-benzofuran-2-carboxamide is Cc1ccc(CSc2nnc(NC(=O)c3oc4cc(C)cc(C)c4c3C)s2)cc1.

What is the InChIKey of 3,4,6-trimethyl-N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-benzofuran-2-carboxamide?

The InChIKey is YVFKWVZNFRUMPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2S2/c1-12-5-7-16(8-6-12)11-28-22-25-24-21(29-22)23-20(26)19-15(4)18-14(3)9-13(2)10-17(18)27-19/h5-10H,11H2,1-4H3,(H,23,24,26).

What are the key properties of 3,4,6-trimethyl-N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-benzofuran-2-carboxamide?

3,4,6-trimethyl-N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-benzofuran-2-carboxamide has a molecular weight of 423.56 g/mol, XLogP of 6.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4,6-trimethyl-N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 18864775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).