N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-2-[4-(2-oxopyrrolidin-1-yl)phenoxy]acetamide

C22H31N5O3S — CID 55429750

About N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-2-[4-(2-oxopyrrolidin-1-yl)phenoxy]acetamide

N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-2-[4-(2-oxopyrrolidin-1-yl)phenoxy]acetamide (PubChem CID 55429750) has the molecular formula C22H31N5O3S and a molecular weight of 445.59 g/mol. Its IUPAC name is N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-2-[4-(2-oxopyrrolidin-1-yl)phenoxy]acetamide.

Molecular Properties

• Compound Name: N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-2-[4-(2-oxopyrrolidin-1-yl)phenoxy]acetamide
• PubChem CID: 55429750
• Molecular Formula: C22H31N5O3S
• Molecular Weight: 445.59 g/mol
• Exact Mass: 445.21
• IUPAC Name: N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-2-[4-(2-oxopyrrolidin-1-yl)phenoxy]acetamide
• SMILES: CSc1nnc(CCCNC(=O)COc2ccc(N3CCCC3=O)cc2)n1CC(C)C
• InChI: InChI=1S/C22H31N5O3S/c1-16(2)14-27-19(24-25-22(27)31-3)6-4-12-23-20(28)15-30-18-10-8-17(9-11-18)26-13-5-7-21(26)29/h8-11,16H,4-7,12-15H2,1-3H3,(H,23,28)
• InChIKey: WXNLUXZPPOEBGF-UHFFFAOYSA-N
• XLogP: 2.91
• TPSA: 89.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.59
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-2-[4-(2-oxopyrrolidin-1-yl)phenoxy]acetamide?

The IUPAC name of N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-2-[4-(2-oxopyrrolidin-1-yl)phenoxy]acetamide (CID 55429750) is N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-2-[4-(2-oxopyrrolidin-1-yl)phenoxy]acetamide.

What is the SMILES notation for N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-2-[4-(2-oxopyrrolidin-1-yl)phenoxy]acetamide?

The canonical SMILES for N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-2-[4-(2-oxopyrrolidin-1-yl)phenoxy]acetamide is CSc1nnc(CCCNC(=O)COc2ccc(N3CCCC3=O)cc2)n1CC(C)C.

What is the InChIKey of N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-2-[4-(2-oxopyrrolidin-1-yl)phenoxy]acetamide?

The InChIKey is WXNLUXZPPOEBGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O3S/c1-16(2)14-27-19(24-25-22(27)31-3)6-4-12-23-20(28)15-30-18-10-8-17(9-11-18)26-13-5-7-21(26)29/h8-11,16H,4-7,12-15H2,1-3H3,(H,23,28).

What are the key properties of N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-2-[4-(2-oxopyrrolidin-1-yl)phenoxy]acetamide?

N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-2-[4-(2-oxopyrrolidin-1-yl)phenoxy]acetamide has a molecular weight of 445.59 g/mol, XLogP of 2.91, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-2-[4-(2-oxopyrrolidin-1-yl)phenoxy]acetamide is sourced from PubChem (CID 55429750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).