N-[[2-(4-acetylpiperazin-1-yl)phenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide

C24H28N6O5S — CID 17116130

About N-[[2-(4-acetylpiperazin-1-yl)phenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide

N-[[2-(4-acetylpiperazin-1-yl)phenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide (PubChem CID 17116130) has the molecular formula C24H28N6O5S and a molecular weight of 512.59 g/mol. Its IUPAC name is N-[[2-(4-acetylpiperazin-1-yl)phenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide.

Molecular Properties

• Compound Name: N-[[2-(4-acetylpiperazin-1-yl)phenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
• PubChem CID: 17116130
• Molecular Formula: C24H28N6O5S
• Molecular Weight: 512.59 g/mol
• Exact Mass: 512.18
• IUPAC Name: N-[[2-(4-acetylpiperazin-1-yl)phenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
• SMILES: CC(=O)N1CCN(c2ccccc2NC(=S)NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)CC1
• InChI: InChI=1S/C24H28N6O5S/c1-17(31)27-8-10-28(11-9-27)20-5-3-2-4-19(20)25-24(36)26-23(32)18-6-7-21(22(16-18)30(33)34)29-12-14-35-15-13-29/h2-7,16H,8-15H2,1H3,(H2,25,26,32,36)
• InChIKey: ULADLDULKNAZMG-UHFFFAOYSA-N
• XLogP: 2.23
• TPSA: 120.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.59
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-acetylpiperazin-1-yl)phenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide?

The IUPAC name of N-[[2-(4-acetylpiperazin-1-yl)phenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide (CID 17116130) is N-[[2-(4-acetylpiperazin-1-yl)phenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide.

What is the SMILES notation for N-[[2-(4-acetylpiperazin-1-yl)phenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide?

The canonical SMILES for N-[[2-(4-acetylpiperazin-1-yl)phenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide is CC(=O)N1CCN(c2ccccc2NC(=S)NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)CC1.

What is the InChIKey of N-[[2-(4-acetylpiperazin-1-yl)phenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide?

The InChIKey is ULADLDULKNAZMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O5S/c1-17(31)27-8-10-28(11-9-27)20-5-3-2-4-19(20)25-24(36)26-23(32)18-6-7-21(22(16-18)30(33)34)29-12-14-35-15-13-29/h2-7,16H,8-15H2,1H3,(H2,25,26,32,36).

What are the key properties of N-[[2-(4-acetylpiperazin-1-yl)phenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide?

N-[[2-(4-acetylpiperazin-1-yl)phenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide has a molecular weight of 512.59 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-(4-acetylpiperazin-1-yl)phenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide is sourced from PubChem (CID 17116130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).