2-[5-amino-4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpyrazol-1-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide

C23H26N6O4S — CID 50761026

About 2-[5-amino-4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpyrazol-1-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide

2-[5-amino-4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpyrazol-1-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide (PubChem CID 50761026) has the molecular formula C23H26N6O4S and a molecular weight of 482.57 g/mol. Its IUPAC name is 2-[5-amino-4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpyrazol-1-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[5-amino-4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpyrazol-1-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide
• PubChem CID: 50761026
• Molecular Formula: C23H26N6O4S
• Molecular Weight: 482.57 g/mol
• Exact Mass: 482.17
• IUPAC Name: 2-[5-amino-4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpyrazol-1-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide
• SMILES: CSc1nn(CC(=O)NCCC2=CCCCC2)c(N)c1-c1nc(-c2ccc3c(c2)OCO3)no1
• InChI: InChI=1S/C23H26N6O4S/c1-34-23-19(22-26-21(28-33-22)15-7-8-16-17(11-15)32-13-31-16)20(24)29(27-23)12-18(30)25-10-9-14-5-3-2-4-6-14/h5,7-8,11H,2-4,6,9-10,12-13,24H2,1H3,(H,25,30)
• InChIKey: KNEOCXOPIBEFMY-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 130.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.57
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-amino-4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpyrazol-1-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide?

The IUPAC name of 2-[5-amino-4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpyrazol-1-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide (CID 50761026) is 2-[5-amino-4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpyrazol-1-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide.

What is the SMILES notation for 2-[5-amino-4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpyrazol-1-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide?

The canonical SMILES for 2-[5-amino-4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpyrazol-1-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide is CSc1nn(CC(=O)NCCC2=CCCCC2)c(N)c1-c1nc(-c2ccc3c(c2)OCO3)no1.

What is the InChIKey of 2-[5-amino-4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpyrazol-1-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide?

The InChIKey is KNEOCXOPIBEFMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O4S/c1-34-23-19(22-26-21(28-33-22)15-7-8-16-17(11-15)32-13-31-16)20(24)29(27-23)12-18(30)25-10-9-14-5-3-2-4-6-14/h5,7-8,11H,2-4,6,9-10,12-13,24H2,1H3,(H,25,30).

What are the key properties of 2-[5-amino-4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpyrazol-1-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide?

2-[5-amino-4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpyrazol-1-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide has a molecular weight of 482.57 g/mol, XLogP of 3.64, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-amino-4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpyrazol-1-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide is sourced from PubChem (CID 50761026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).