N-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide

C22H33N5OS — CID 60516106

About N-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide

N-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide (PubChem CID 60516106) has the molecular formula C22H33N5OS and a molecular weight of 415.61 g/mol. Its IUPAC name is N-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide.

Molecular Properties

• Compound Name: N-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
• PubChem CID: 60516106
• Molecular Formula: C22H33N5OS
• Molecular Weight: 415.61 g/mol
• Exact Mass: 415.24
• IUPAC Name: N-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
• SMILES: CCCc1n[nH]c(=S)n1CC(=O)NCc1ccc(CN2CC(C)CC(C)C2)cc1
• InChI: InChI=1S/C22H33N5OS/c1-4-5-20-24-25-22(29)27(20)15-21(28)23-11-18-6-8-19(9-7-18)14-26-12-16(2)10-17(3)13-26/h6-9,16-17H,4-5,10-15H2,1-3H3,(H,23,28)(H,25,29)
• InChIKey: JLTQXMIXMCVOSA-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 65.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.61
LogP ≤ 5	3.69
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 N-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide?

The IUPAC name of N-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide (CID 60516106) is N-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide.

What is the SMILES notation for N-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide?

The canonical SMILES for N-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide is CCCc1n[nH]c(=S)n1CC(=O)NCc1ccc(CN2CC(C)CC(C)C2)cc1.

What is the InChIKey of N-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide?

The InChIKey is JLTQXMIXMCVOSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5OS/c1-4-5-20-24-25-22(29)27(20)15-21(28)23-11-18-6-8-19(9-7-18)14-26-12-16(2)10-17(3)13-26/h6-9,16-17H,4-5,10-15H2,1-3H3,(H,23,28)(H,25,29).

What are the key properties of N-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide?

N-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide has a molecular weight of 415.61 g/mol, XLogP of 3.69, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide is sourced from PubChem (CID 60516106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).