2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]acetamide

C22H31N5OS — CID 56569193

About 2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]acetamide

2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]acetamide (PubChem CID 56569193) has the molecular formula C22H31N5OS and a molecular weight of 413.59 g/mol. Its IUPAC name is 2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]acetamide.

Molecular Properties

• Compound Name: 2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]acetamide
• PubChem CID: 56569193
• Molecular Formula: C22H31N5OS
• Molecular Weight: 413.59 g/mol
• Exact Mass: 413.22
• IUPAC Name: 2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]acetamide
• SMILES: CC(C)=CCN1CCC(NC(=O)CSc2nncn2-c2ccc(C)c(C)c2)CC1
• InChI: InChI=1S/C22H31N5OS/c1-16(2)7-10-26-11-8-19(9-12-26)24-21(28)14-29-22-25-23-15-27(22)20-6-5-17(3)18(4)13-20/h5-7,13,15,19H,8-12,14H2,1-4H3,(H,24,28)
• InChIKey: WSLRRRWRLJUWLU-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 63.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.59
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]acetamide?

The IUPAC name of 2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]acetamide (CID 56569193) is 2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]acetamide.

What is the SMILES notation for 2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]acetamide?

The canonical SMILES for 2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]acetamide is CC(C)=CCN1CCC(NC(=O)CSc2nncn2-c2ccc(C)c(C)c2)CC1.

What is the InChIKey of 2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]acetamide?

The InChIKey is WSLRRRWRLJUWLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5OS/c1-16(2)7-10-26-11-8-19(9-12-26)24-21(28)14-29-22-25-23-15-27(22)20-6-5-17(3)18(4)13-20/h5-7,13,15,19H,8-12,14H2,1-4H3,(H,24,28).

What are the key properties of 2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]acetamide?

2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]acetamide has a molecular weight of 413.59 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]acetamide is sourced from PubChem (CID 56569193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).