2-[(3-tert-butyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]-N-(4-pyrrolidin-1-ylphenyl)acetamide

C20H24N6O2S2 — CID 45355722

About 2-[(3-tert-butyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]-N-(4-pyrrolidin-1-ylphenyl)acetamide

2-[(3-tert-butyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]-N-(4-pyrrolidin-1-ylphenyl)acetamide (PubChem CID 45355722) has the molecular formula C20H24N6O2S2 and a molecular weight of 444.59 g/mol. Its IUPAC name is 2-[(3-tert-butyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]-N-(4-pyrrolidin-1-ylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(3-tert-butyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]-N-(4-pyrrolidin-1-ylphenyl)acetamide
• PubChem CID: 45355722
• Molecular Formula: C20H24N6O2S2
• Molecular Weight: 444.59 g/mol
• Exact Mass: 444.14
• IUPAC Name: 2-[(3-tert-butyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]-N-(4-pyrrolidin-1-ylphenyl)acetamide
• SMILES: CC(C)(C)c1nnc2sc(SCC(=O)Nc3ccc(N4CCCC4)cc3)nn2c1=O
• InChI: InChI=1S/C20H24N6O2S2/c1-20(2,3)16-17(28)26-18(23-22-16)30-19(24-26)29-12-15(27)21-13-6-8-14(9-7-13)25-10-4-5-11-25/h6-9H,4-5,10-12H2,1-3H3,(H,21,27)
• InChIKey: YQABFFWQLKDYQR-UHFFFAOYSA-N
• XLogP: 3.17
• TPSA: 92.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.59
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3-tert-butyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]-N-(4-pyrrolidin-1-ylphenyl)acetamide?

The IUPAC name of 2-[(3-tert-butyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]-N-(4-pyrrolidin-1-ylphenyl)acetamide (CID 45355722) is 2-[(3-tert-butyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]-N-(4-pyrrolidin-1-ylphenyl)acetamide.

What is the SMILES notation for 2-[(3-tert-butyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]-N-(4-pyrrolidin-1-ylphenyl)acetamide?

The canonical SMILES for 2-[(3-tert-butyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]-N-(4-pyrrolidin-1-ylphenyl)acetamide is CC(C)(C)c1nnc2sc(SCC(=O)Nc3ccc(N4CCCC4)cc3)nn2c1=O.

What is the InChIKey of 2-[(3-tert-butyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]-N-(4-pyrrolidin-1-ylphenyl)acetamide?

The InChIKey is YQABFFWQLKDYQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O2S2/c1-20(2,3)16-17(28)26-18(23-22-16)30-19(24-26)29-12-15(27)21-13-6-8-14(9-7-13)25-10-4-5-11-25/h6-9H,4-5,10-12H2,1-3H3,(H,21,27).

What are the key properties of 2-[(3-tert-butyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]-N-(4-pyrrolidin-1-ylphenyl)acetamide?

2-[(3-tert-butyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]-N-(4-pyrrolidin-1-ylphenyl)acetamide has a molecular weight of 444.59 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-tert-butyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]-N-(4-pyrrolidin-1-ylphenyl)acetamide is sourced from PubChem (CID 45355722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).