N-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide

C23H29N7O2S — CID 55819456

About N-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide

N-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide (PubChem CID 55819456) has the molecular formula C23H29N7O2S and a molecular weight of 467.60 g/mol. Its IUPAC name is N-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide.

Molecular Properties

• Compound Name: N-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
• PubChem CID: 55819456
• Molecular Formula: C23H29N7O2S
• Molecular Weight: 467.60 g/mol
• Exact Mass: 467.21
• IUPAC Name: N-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
• SMILES: CCN1CCN(c2ccc(CNC(=O)Cn3c(-c4ccc(OC)cc4)n[nH]c3=S)cn2)CC1
• InChI: InChI=1S/C23H29N7O2S/c1-3-28-10-12-29(13-11-28)20-9-4-17(14-24-20)15-25-21(31)16-30-22(26-27-23(30)33)18-5-7-19(32-2)8-6-18/h4-9,14H,3,10-13,15-16H2,1-2H3,(H,25,31)(H,27,33)
• InChIKey: DESQBHFGHUNEAI-UHFFFAOYSA-N
• XLogP: 2.47
• TPSA: 91.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.60
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide?

The IUPAC name of N-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide (CID 55819456) is N-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide.

What is the SMILES notation for N-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide?

The canonical SMILES for N-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide is CCN1CCN(c2ccc(CNC(=O)Cn3c(-c4ccc(OC)cc4)n[nH]c3=S)cn2)CC1.

What is the InChIKey of N-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide?

The InChIKey is DESQBHFGHUNEAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N7O2S/c1-3-28-10-12-29(13-11-28)20-9-4-17(14-24-20)15-25-21(31)16-30-22(26-27-23(30)33)18-5-7-19(32-2)8-6-18/h4-9,14H,3,10-13,15-16H2,1-2H3,(H,25,31)(H,27,33).

What are the key properties of N-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide?

N-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide has a molecular weight of 467.60 g/mol, XLogP of 2.47, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide is sourced from PubChem (CID 55819456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).