1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]ethanone

C23H31N5O2S — CID 31611966

About 1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]ethanone

1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]ethanone (PubChem CID 31611966) has the molecular formula C23H31N5O2S and a molecular weight of 441.60 g/mol. Its IUPAC name is 1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]ethanone
• PubChem CID: 31611966
• Molecular Formula: C23H31N5O2S
• Molecular Weight: 441.60 g/mol
• Exact Mass: 441.22
• IUPAC Name: 1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]ethanone
• SMILES: Cc1ccc(-c2n[nH]c(=S)n2CC(=O)N2CCC(C(=O)N3CCCCCC3)CC2)cc1
• InChI: InChI=1S/C23H31N5O2S/c1-17-6-8-18(9-7-17)21-24-25-23(31)28(21)16-20(29)26-14-10-19(11-15-26)22(30)27-12-4-2-3-5-13-27/h6-9,19H,2-5,10-16H2,1H3,(H,25,31)
• InChIKey: HWEVOZBMLMTTNJ-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 74.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.60
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]ethanone?

The IUPAC name of 1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]ethanone (CID 31611966) is 1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]ethanone.

What is the SMILES notation for 1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]ethanone?

The canonical SMILES for 1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]ethanone is Cc1ccc(-c2n[nH]c(=S)n2CC(=O)N2CCC(C(=O)N3CCCCCC3)CC2)cc1.

What is the InChIKey of 1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]ethanone?

The InChIKey is HWEVOZBMLMTTNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O2S/c1-17-6-8-18(9-7-17)21-24-25-23(31)28(21)16-20(29)26-14-10-19(11-15-26)22(30)27-12-4-2-3-5-13-27/h6-9,19H,2-5,10-16H2,1H3,(H,25,31).

What are the key properties of 1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]ethanone?

1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]ethanone has a molecular weight of 441.60 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]ethanone is sourced from PubChem (CID 31611966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).