2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]acetamide

C25H31N5OS — CID 60551913

About 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]acetamide

2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]acetamide (PubChem CID 60551913) has the molecular formula C25H31N5OS and a molecular weight of 449.62 g/mol. Its IUPAC name is 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]acetamide.

Molecular Properties

• Compound Name: 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]acetamide
• PubChem CID: 60551913
• Molecular Formula: C25H31N5OS
• Molecular Weight: 449.62 g/mol
• Exact Mass: 449.22
• IUPAC Name: 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]acetamide
• SMILES: Cc1cccc(-c2n[nH]c(=S)n2CC(=O)NCC(c2ccccc2)N2CCC(C)CC2)c1
• InChI: InChI=1S/C25H31N5OS/c1-18-11-13-29(14-12-18)22(20-8-4-3-5-9-20)16-26-23(31)17-30-24(27-28-25(30)32)21-10-6-7-19(2)15-21/h3-10,15,18,22H,11-14,16-17H2,1-2H3,(H,26,31)(H,28,32)
• InChIKey: MQJXACWTGLPGNW-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 65.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.62
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	2
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 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]acetamide?

The IUPAC name of 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]acetamide (CID 60551913) is 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]acetamide.

What is the SMILES notation for 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]acetamide?

The canonical SMILES for 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]acetamide is Cc1cccc(-c2n[nH]c(=S)n2CC(=O)NCC(c2ccccc2)N2CCC(C)CC2)c1.

What is the InChIKey of 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]acetamide?

The InChIKey is MQJXACWTGLPGNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5OS/c1-18-11-13-29(14-12-18)22(20-8-4-3-5-9-20)16-26-23(31)17-30-24(27-28-25(30)32)21-10-6-7-19(2)15-21/h3-10,15,18,22H,11-14,16-17H2,1-2H3,(H,26,31)(H,28,32).

What are the key properties of 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]acetamide?

2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]acetamide has a molecular weight of 449.62 g/mol, XLogP of 4.51, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]acetamide is sourced from PubChem (CID 60551913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).