2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]acetamide

C23H33N5OS — CID 56568173

About 2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]acetamide

2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]acetamide (PubChem CID 56568173) has the molecular formula C23H33N5OS and a molecular weight of 427.62 g/mol. Its IUPAC name is 2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]acetamide.

Molecular Properties

• Compound Name: 2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]acetamide
• PubChem CID: 56568173
• Molecular Formula: C23H33N5OS
• Molecular Weight: 427.62 g/mol
• Exact Mass: 427.24
• IUPAC Name: 2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]acetamide
• SMILES: CC(C)=CCN1CCC(NC(=O)CSc2nnc(C)n2-c2cc(C)ccc2C)CC1
• InChI: InChI=1S/C23H33N5OS/c1-16(2)8-11-27-12-9-20(10-13-27)24-22(29)15-30-23-26-25-19(5)28(23)21-14-17(3)6-7-18(21)4/h6-8,14,20H,9-13,15H2,1-5H3,(H,24,29)
• InChIKey: IPSVLZILXMXOOW-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 63.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.62
LogP ≤ 5	3.83
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-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]acetamide?

The IUPAC name of 2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]acetamide (CID 56568173) is 2-[[4-(2,5-dimethylphenyl)-5-methyl-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-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]acetamide?

The canonical SMILES for 2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]acetamide is CC(C)=CCN1CCC(NC(=O)CSc2nnc(C)n2-c2cc(C)ccc2C)CC1.

What is the InChIKey of 2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]acetamide?

The InChIKey is IPSVLZILXMXOOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5OS/c1-16(2)8-11-27-12-9-20(10-13-27)24-22(29)15-30-23-26-25-19(5)28(23)21-14-17(3)6-7-18(21)4/h6-8,14,20H,9-13,15H2,1-5H3,(H,24,29).

What are the key properties of 2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]acetamide?

2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]acetamide has a molecular weight of 427.62 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]acetamide is sourced from PubChem (CID 56568173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).