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

C20H29N5OS — CID 47070914

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

2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[1-(3-methylpiperidin-1-yl)propan-2-yl]acetamide (PubChem CID 47070914) has the molecular formula C20H29N5OS and a molecular weight of 387.55 g/mol. Its IUPAC name is 2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[1-(3-methylpiperidin-1-yl)propan-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[1-(3-methylpiperidin-1-yl)propan-2-yl]acetamide
• PubChem CID: 47070914
• Molecular Formula: C20H29N5OS
• Molecular Weight: 387.55 g/mol
• Exact Mass: 387.21
• IUPAC Name: 2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[1-(3-methylpiperidin-1-yl)propan-2-yl]acetamide
• SMILES: Cc1ccc(-c2n[nH]c(=S)n2CC(=O)NC(C)CN2CCCC(C)C2)cc1
• InChI: InChI=1S/C20H29N5OS/c1-14-6-8-17(9-7-14)19-22-23-20(27)25(19)13-18(26)21-16(3)12-24-10-4-5-15(2)11-24/h6-9,15-16H,4-5,10-13H2,1-3H3,(H,21,26)(H,23,27)
• InChIKey: JFIFVIMJRBVOFI-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 65.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	387.55
LogP ≤ 5	3.15
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-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[1-(3-methylpiperidin-1-yl)propan-2-yl]acetamide?

The IUPAC name of 2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[1-(3-methylpiperidin-1-yl)propan-2-yl]acetamide (CID 47070914) is 2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[1-(3-methylpiperidin-1-yl)propan-2-yl]acetamide.

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

The canonical SMILES for 2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[1-(3-methylpiperidin-1-yl)propan-2-yl]acetamide is Cc1ccc(-c2n[nH]c(=S)n2CC(=O)NC(C)CN2CCCC(C)C2)cc1.

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

The InChIKey is JFIFVIMJRBVOFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5OS/c1-14-6-8-17(9-7-14)19-22-23-20(27)25(19)13-18(26)21-16(3)12-24-10-4-5-15(2)11-24/h6-9,15-16H,4-5,10-13H2,1-3H3,(H,21,26)(H,23,27).

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

2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[1-(3-methylpiperidin-1-yl)propan-2-yl]acetamide has a molecular weight of 387.55 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[1-(3-methylpiperidin-1-yl)propan-2-yl]acetamide is sourced from PubChem (CID 47070914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).