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

C26H26FN5O4S — CID 17318148

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

N-[[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-4-methoxy-3-nitrobenzamide (PubChem CID 17318148) has the molecular formula C26H26FN5O4S and a molecular weight of 523.59 g/mol. Its IUPAC name is N-[[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-4-methoxy-3-nitrobenzamide.

Molecular Properties

• Compound Name: N-[[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-4-methoxy-3-nitrobenzamide
• PubChem CID: 17318148
• Molecular Formula: C26H26FN5O4S
• Molecular Weight: 523.59 g/mol
• Exact Mass: 523.17
• IUPAC Name: N-[[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-4-methoxy-3-nitrobenzamide
• SMILES: COc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(Cc4ccccc4F)CC3)cc2)cc1[N+](=O)[O-]
• InChI: InChI=1S/C26H26FN5O4S/c1-36-24-11-6-18(16-23(24)32(34)35)25(33)29-26(37)28-20-7-9-21(10-8-20)31-14-12-30(13-15-31)17-19-4-2-3-5-22(19)27/h2-11,16H,12-15,17H2,1H3,(H2,28,29,33,37)
• InChIKey: ARHBOHVIEMIKFK-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 99.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.59
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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]-4-methoxy-3-nitrobenzamide?

The IUPAC name of N-[[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-4-methoxy-3-nitrobenzamide (CID 17318148) is N-[[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-4-methoxy-3-nitrobenzamide.

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

The canonical SMILES for N-[[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-4-methoxy-3-nitrobenzamide is COc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(Cc4ccccc4F)CC3)cc2)cc1[N+](=O)[O-].

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

The InChIKey is ARHBOHVIEMIKFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN5O4S/c1-36-24-11-6-18(16-23(24)32(34)35)25(33)29-26(37)28-20-7-9-21(10-8-20)31-14-12-30(13-15-31)17-19-4-2-3-5-22(19)27/h2-11,16H,12-15,17H2,1H3,(H2,28,29,33,37).

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

N-[[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-4-methoxy-3-nitrobenzamide has a molecular weight of 523.59 g/mol, XLogP of 4.19, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-4-methoxy-3-nitrobenzamide is sourced from PubChem (CID 17318148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).