2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide

C22H26N6O2S — CID 4849196

About 2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide

2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide (PubChem CID 4849196) has the molecular formula C22H26N6O2S and a molecular weight of 438.56 g/mol. Its IUPAC name is 2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide
• PubChem CID: 4849196
• Molecular Formula: C22H26N6O2S
• Molecular Weight: 438.56 g/mol
• Exact Mass: 438.18
• IUPAC Name: 2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide
• SMILES: COc1ccc(-c2nnc(SCC(=O)Nc3ccc(N4CCCCC4)cc3)n2N)cc1
• InChI: InChI=1S/C22H26N6O2S/c1-30-19-11-5-16(6-12-19)21-25-26-22(28(21)23)31-15-20(29)24-17-7-9-18(10-8-17)27-13-3-2-4-14-27/h5-12H,2-4,13-15,23H2,1H3,(H,24,29)
• InChIKey: QDJDZGFVJIUBIP-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 98.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.56
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide?

The IUPAC name of 2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide (CID 4849196) is 2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide.

What is the SMILES notation for 2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide?

The canonical SMILES for 2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide is COc1ccc(-c2nnc(SCC(=O)Nc3ccc(N4CCCCC4)cc3)n2N)cc1.

What is the InChIKey of 2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide?

The InChIKey is QDJDZGFVJIUBIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O2S/c1-30-19-11-5-16(6-12-19)21-25-26-22(28(21)23)31-15-20(29)24-17-7-9-18(10-8-17)27-13-3-2-4-14-27/h5-12H,2-4,13-15,23H2,1H3,(H,24,29).

What are the key properties of 2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide?

2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide has a molecular weight of 438.56 g/mol, XLogP of 3.39, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide is sourced from PubChem (CID 4849196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).