1-[3-methyl-4-(3-nitrobenzoyl)piperazin-1-yl]-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone

C26H24N6O4S2 — CID 3615666

About 1-[3-methyl-4-(3-nitrobenzoyl)piperazin-1-yl]-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone

1-[3-methyl-4-(3-nitrobenzoyl)piperazin-1-yl]-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 3615666) has the molecular formula C26H24N6O4S2 and a molecular weight of 548.65 g/mol. Its IUPAC name is 1-[3-methyl-4-(3-nitrobenzoyl)piperazin-1-yl]-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

• Compound Name: 1-[3-methyl-4-(3-nitrobenzoyl)piperazin-1-yl]-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
• PubChem CID: 3615666
• Molecular Formula: C26H24N6O4S2
• Molecular Weight: 548.65 g/mol
• Exact Mass: 548.13
• IUPAC Name: 1-[3-methyl-4-(3-nitrobenzoyl)piperazin-1-yl]-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
• SMILES: CC1CN(C(=O)CSc2nnc(-c3cccs3)n2-c2ccccc2)CCN1C(=O)c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C26H24N6O4S2/c1-18-16-29(12-13-30(18)25(34)19-7-5-10-21(15-19)32(35)36)23(33)17-38-26-28-27-24(22-11-6-14-37-22)31(26)20-8-3-2-4-9-20/h2-11,14-15,18H,12-13,16-17H2,1H3
• InChIKey: CUFOOSXAMLTDRZ-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 114.47 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.65
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	0
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 1-[3-methyl-4-(3-nitrobenzoyl)piperazin-1-yl]-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?

The IUPAC name of 1-[3-methyl-4-(3-nitrobenzoyl)piperazin-1-yl]-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 3615666) is 1-[3-methyl-4-(3-nitrobenzoyl)piperazin-1-yl]-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone.

What is the SMILES notation for 1-[3-methyl-4-(3-nitrobenzoyl)piperazin-1-yl]-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?

The canonical SMILES for 1-[3-methyl-4-(3-nitrobenzoyl)piperazin-1-yl]-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone is CC1CN(C(=O)CSc2nnc(-c3cccs3)n2-c2ccccc2)CCN1C(=O)c1cccc([N+](=O)[O-])c1.

What is the InChIKey of 1-[3-methyl-4-(3-nitrobenzoyl)piperazin-1-yl]-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?

The InChIKey is CUFOOSXAMLTDRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N6O4S2/c1-18-16-29(12-13-30(18)25(34)19-7-5-10-21(15-19)32(35)36)23(33)17-38-26-28-27-24(22-11-6-14-37-22)31(26)20-8-3-2-4-9-20/h2-11,14-15,18H,12-13,16-17H2,1H3.

What are the key properties of 1-[3-methyl-4-(3-nitrobenzoyl)piperazin-1-yl]-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?

1-[3-methyl-4-(3-nitrobenzoyl)piperazin-1-yl]-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 548.65 g/mol, XLogP of 4.37, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-methyl-4-(3-nitrobenzoyl)piperazin-1-yl]-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 3615666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).