N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C26H26N6O2S — CID 24523615

About N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 24523615) has the molecular formula C26H26N6O2S and a molecular weight of 486.60 g/mol. Its IUPAC name is N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 24523615
• Molecular Formula: C26H26N6O2S
• Molecular Weight: 486.60 g/mol
• Exact Mass: 486.18
• IUPAC Name: N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: C=CCn1c(SCC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccccc2)nnc1-c1ccoc1C
• InChI: InChI=1S/C26H26N6O2S/c1-5-12-31-25(21-11-13-34-19(21)4)29-30-26(31)35-16-23(33)28-24-22(14-27)17(2)18(3)32(24)15-20-9-7-6-8-10-20/h5-11,13H,1,12,15-16H2,2-4H3,(H,28,33)
• InChIKey: QRQZIVXIRBHJJG-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 101.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.60
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 24523615) is N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

What is the SMILES notation for N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The canonical SMILES for N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is C=CCn1c(SCC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccccc2)nnc1-c1ccoc1C.

What is the InChIKey of N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The InChIKey is QRQZIVXIRBHJJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O2S/c1-5-12-31-25(21-11-13-34-19(21)4)29-30-26(31)35-16-23(33)28-24-22(14-27)17(2)18(3)32(24)15-20-9-7-6-8-10-20/h5-11,13H,1,12,15-16H2,2-4H3,(H,28,33).

What are the key properties of N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 486.60 g/mol, XLogP of 5.10, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 24523615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).