N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-2-(4-propan-2-ylsulfonylphenyl)acetamide

C22H26N4O4S2 — CID 90541786

About N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-2-(4-propan-2-ylsulfonylphenyl)acetamide

N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-2-(4-propan-2-ylsulfonylphenyl)acetamide (PubChem CID 90541786) has the molecular formula C22H26N4O4S2 and a molecular weight of 474.61 g/mol. Its IUPAC name is N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-2-(4-propan-2-ylsulfonylphenyl)acetamide.

Molecular Properties

• Compound Name: N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-2-(4-propan-2-ylsulfonylphenyl)acetamide
• PubChem CID: 90541786
• Molecular Formula: C22H26N4O4S2
• Molecular Weight: 474.61 g/mol
• Exact Mass: 474.14
• IUPAC Name: N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-2-(4-propan-2-ylsulfonylphenyl)acetamide
• SMILES: CC(C)S(=O)(=O)c1ccc(CC(=O)NCCn2nc(-c3cccs3)n(C3CC3)c2=O)cc1
• InChI: InChI=1S/C22H26N4O4S2/c1-15(2)32(29,30)18-9-5-16(6-10-18)14-20(27)23-11-12-25-22(28)26(17-7-8-17)21(24-25)19-4-3-13-31-19/h3-6,9-10,13,15,17H,7-8,11-12,14H2,1-2H3,(H,23,27)
• InChIKey: UEPXXIPCVKZHEE-UHFFFAOYSA-N
• XLogP: 2.65
• TPSA: 103.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.61
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-2-(4-propan-2-ylsulfonylphenyl)acetamide?

The IUPAC name of N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-2-(4-propan-2-ylsulfonylphenyl)acetamide (CID 90541786) is N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-2-(4-propan-2-ylsulfonylphenyl)acetamide.

What is the SMILES notation for N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-2-(4-propan-2-ylsulfonylphenyl)acetamide?

The canonical SMILES for N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-2-(4-propan-2-ylsulfonylphenyl)acetamide is CC(C)S(=O)(=O)c1ccc(CC(=O)NCCn2nc(-c3cccs3)n(C3CC3)c2=O)cc1.

What is the InChIKey of N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-2-(4-propan-2-ylsulfonylphenyl)acetamide?

The InChIKey is UEPXXIPCVKZHEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4S2/c1-15(2)32(29,30)18-9-5-16(6-10-18)14-20(27)23-11-12-25-22(28)26(17-7-8-17)21(24-25)19-4-3-13-31-19/h3-6,9-10,13,15,17H,7-8,11-12,14H2,1-2H3,(H,23,27).

What are the key properties of N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-2-(4-propan-2-ylsulfonylphenyl)acetamide?

N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-2-(4-propan-2-ylsulfonylphenyl)acetamide has a molecular weight of 474.61 g/mol, XLogP of 2.65, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-2-(4-propan-2-ylsulfonylphenyl)acetamide is sourced from PubChem (CID 90541786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).