N-[2-(4-ethylpiperazin-1-yl)phenyl]-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

C22H24N6O4S — CID 4561144

About N-[2-(4-ethylpiperazin-1-yl)phenyl]-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

N-[2-(4-ethylpiperazin-1-yl)phenyl]-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (PubChem CID 4561144) has the molecular formula C22H24N6O4S and a molecular weight of 468.54 g/mol. Its IUPAC name is N-[2-(4-ethylpiperazin-1-yl)phenyl]-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[2-(4-ethylpiperazin-1-yl)phenyl]-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
• PubChem CID: 4561144
• Molecular Formula: C22H24N6O4S
• Molecular Weight: 468.54 g/mol
• Exact Mass: 468.16
• IUPAC Name: N-[2-(4-ethylpiperazin-1-yl)phenyl]-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
• SMILES: CCN1CCN(c2ccccc2NC(=O)CSc2nnc(-c3cccc([N+](=O)[O-])c3)o2)CC1
• InChI: InChI=1S/C22H24N6O4S/c1-2-26-10-12-27(13-11-26)19-9-4-3-8-18(19)23-20(29)15-33-22-25-24-21(32-22)16-6-5-7-17(14-16)28(30)31/h3-9,14H,2,10-13,15H2,1H3,(H,23,29)
• InChIKey: PYNCCCMVNRDFNT-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 117.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.54
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-ethylpiperazin-1-yl)phenyl]-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?

The IUPAC name of N-[2-(4-ethylpiperazin-1-yl)phenyl]-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (CID 4561144) is N-[2-(4-ethylpiperazin-1-yl)phenyl]-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.

What is the SMILES notation for N-[2-(4-ethylpiperazin-1-yl)phenyl]-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?

The canonical SMILES for N-[2-(4-ethylpiperazin-1-yl)phenyl]-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is CCN1CCN(c2ccccc2NC(=O)CSc2nnc(-c3cccc([N+](=O)[O-])c3)o2)CC1.

What is the InChIKey of N-[2-(4-ethylpiperazin-1-yl)phenyl]-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?

The InChIKey is PYNCCCMVNRDFNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O4S/c1-2-26-10-12-27(13-11-26)19-9-4-3-8-18(19)23-20(29)15-33-22-25-24-21(32-22)16-6-5-7-17(14-16)28(30)31/h3-9,14H,2,10-13,15H2,1H3,(H,23,29).

What are the key properties of N-[2-(4-ethylpiperazin-1-yl)phenyl]-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?

N-[2-(4-ethylpiperazin-1-yl)phenyl]-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 468.54 g/mol, XLogP of 3.52, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4-ethylpiperazin-1-yl)phenyl]-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 4561144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).