N-[[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-2-methyl-3-nitrobenzamide

C26H26FN5O3S — CID 17116332

About N-[[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-2-methyl-3-nitrobenzamide

N-[[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-2-methyl-3-nitrobenzamide (PubChem CID 17116332) has the molecular formula C26H26FN5O3S and a molecular weight of 507.59 g/mol. Its IUPAC name is N-[[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-2-methyl-3-nitrobenzamide.

Molecular Properties

• Compound Name: N-[[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-2-methyl-3-nitrobenzamide
• PubChem CID: 17116332
• Molecular Formula: C26H26FN5O3S
• Molecular Weight: 507.59 g/mol
• Exact Mass: 507.17
• IUPAC Name: N-[[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-2-methyl-3-nitrobenzamide
• SMILES: Cc1c(C(=O)NC(=S)Nc2ccc(N3CCN(Cc4ccccc4F)CC3)cc2)cccc1[N+](=O)[O-]
• InChI: InChI=1S/C26H26FN5O3S/c1-18-22(6-4-8-24(18)32(34)35)25(33)29-26(36)28-20-9-11-21(12-10-20)31-15-13-30(14-16-31)17-19-5-2-3-7-23(19)27/h2-12H,13-17H2,1H3,(H2,28,29,33,36)
• InChIKey: DWOJCUOOAQNKTQ-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 90.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.59
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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-[[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-2-methyl-3-nitrobenzamide?

The IUPAC name of N-[[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-2-methyl-3-nitrobenzamide (CID 17116332) is N-[[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-2-methyl-3-nitrobenzamide.

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

The canonical SMILES for N-[[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-2-methyl-3-nitrobenzamide is Cc1c(C(=O)NC(=S)Nc2ccc(N3CCN(Cc4ccccc4F)CC3)cc2)cccc1[N+](=O)[O-].

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

The InChIKey is DWOJCUOOAQNKTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN5O3S/c1-18-22(6-4-8-24(18)32(34)35)25(33)29-26(36)28-20-9-11-21(12-10-20)31-15-13-30(14-16-31)17-19-5-2-3-7-23(19)27/h2-12H,13-17H2,1H3,(H2,28,29,33,36).

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

N-[[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-2-methyl-3-nitrobenzamide has a molecular weight of 507.59 g/mol, XLogP of 4.49, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-2-methyl-3-nitrobenzamide is sourced from PubChem (CID 17116332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).