N-cyclopropyl-2-[4-[[3-(4-methoxyphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]acetamide

C20H28N6O2S — CID 9282118

About N-cyclopropyl-2-[4-[[3-(4-methoxyphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]acetamide

N-cyclopropyl-2-[4-[[3-(4-methoxyphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]acetamide (PubChem CID 9282118) has the molecular formula C20H28N6O2S and a molecular weight of 416.55 g/mol. Its IUPAC name is N-cyclopropyl-2-[4-[[3-(4-methoxyphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-cyclopropyl-2-[4-[[3-(4-methoxyphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]acetamide
• PubChem CID: 9282118
• Molecular Formula: C20H28N6O2S
• Molecular Weight: 416.55 g/mol
• Exact Mass: 416.20
• IUPAC Name: N-cyclopropyl-2-[4-[[3-(4-methoxyphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]acetamide
• SMILES: COc1ccc(-c2nn(CN3CCN(CC(=O)NC4CC4)CC3)c(=S)n2C)cc1
• InChI: InChI=1S/C20H28N6O2S/c1-23-19(15-3-7-17(28-2)8-4-15)22-26(20(23)29)14-25-11-9-24(10-12-25)13-18(27)21-16-5-6-16/h3-4,7-8,16H,5-6,9-14H2,1-2H3,(H,21,27)
• InChIKey: CXGBWEPYOPCXMX-UHFFFAOYSA-N
• XLogP: 1.48
• TPSA: 67.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.55
LogP ≤ 5	1.48
H-Bond Donors ≤ 5	1
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-cyclopropyl-2-[4-[[3-(4-methoxyphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]acetamide?

The IUPAC name of N-cyclopropyl-2-[4-[[3-(4-methoxyphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]acetamide (CID 9282118) is N-cyclopropyl-2-[4-[[3-(4-methoxyphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]acetamide.

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

The canonical SMILES for N-cyclopropyl-2-[4-[[3-(4-methoxyphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]acetamide is COc1ccc(-c2nn(CN3CCN(CC(=O)NC4CC4)CC3)c(=S)n2C)cc1.

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

The InChIKey is CXGBWEPYOPCXMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O2S/c1-23-19(15-3-7-17(28-2)8-4-15)22-26(20(23)29)14-25-11-9-24(10-12-25)13-18(27)21-16-5-6-16/h3-4,7-8,16H,5-6,9-14H2,1-2H3,(H,21,27).

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

N-cyclopropyl-2-[4-[[3-(4-methoxyphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]acetamide has a molecular weight of 416.55 g/mol, XLogP of 1.48, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-2-[4-[[3-(4-methoxyphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 9282118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).