N-[(4E)-1,3-dibromo-4-hydrazinylidene-5,6-dihydrocyclopenta[c]thiophen-6-yl]-2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]acetamide

C20H22Br2FN5OS — CID 57340819

About N-[(4E)-1,3-dibromo-4-hydrazinylidene-5,6-dihydrocyclopenta[c]thiophen-6-yl]-2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]acetamide

N-[(4E)-1,3-dibromo-4-hydrazinylidene-5,6-dihydrocyclopenta[c]thiophen-6-yl]-2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]acetamide (PubChem CID 57340819) has the molecular formula C20H22Br2FN5OS and a molecular weight of 559.30 g/mol. Its IUPAC name is N-[(4E)-1,3-dibromo-4-hydrazinylidene-5,6-dihydrocyclopenta[c]thiophen-6-yl]-2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[(4E)-1,3-dibromo-4-hydrazinylidene-5,6-dihydrocyclopenta[c]thiophen-6-yl]-2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]acetamide
• PubChem CID: 57340819
• Molecular Formula: C20H22Br2FN5OS
• Molecular Weight: 559.30 g/mol
• Exact Mass: 556.99
• IUPAC Name: N-[(4E)-1,3-dibromo-4-hydrazinylidene-5,6-dihydrocyclopenta[c]thiophen-6-yl]-2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]acetamide
• SMILES: N/N=C1\CC(NC(=O)CN2CCN(Cc3ccccc3F)CC2)c2c(Br)sc(Br)c21
• InChI: InChI=1S/C20H22Br2FN5OS/c21-19-17-14(9-15(26-24)18(17)20(22)30-19)25-16(29)11-28-7-5-27(6-8-28)10-12-3-1-2-4-13(12)23/h1-4,14H,5-11,24H2,(H,25,29)/b26-15+
• InChIKey: NDMCLOYIGVYROV-CVKSISIWSA-N
• XLogP: 3.45
• TPSA: 73.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.30
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(4E)-1,3-dibromo-4-hydrazinylidene-5,6-dihydrocyclopenta[c]thiophen-6-yl]-2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]acetamide?

The IUPAC name of N-[(4E)-1,3-dibromo-4-hydrazinylidene-5,6-dihydrocyclopenta[c]thiophen-6-yl]-2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]acetamide (CID 57340819) is N-[(4E)-1,3-dibromo-4-hydrazinylidene-5,6-dihydrocyclopenta[c]thiophen-6-yl]-2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]acetamide.

What is the SMILES notation for N-[(4E)-1,3-dibromo-4-hydrazinylidene-5,6-dihydrocyclopenta[c]thiophen-6-yl]-2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]acetamide?

The canonical SMILES for N-[(4E)-1,3-dibromo-4-hydrazinylidene-5,6-dihydrocyclopenta[c]thiophen-6-yl]-2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]acetamide is N/N=C1\CC(NC(=O)CN2CCN(Cc3ccccc3F)CC2)c2c(Br)sc(Br)c21.

What is the InChIKey of N-[(4E)-1,3-dibromo-4-hydrazinylidene-5,6-dihydrocyclopenta[c]thiophen-6-yl]-2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]acetamide?

The InChIKey is NDMCLOYIGVYROV-CVKSISIWSA-N. The full InChI is InChI=1S/C20H22Br2FN5OS/c21-19-17-14(9-15(26-24)18(17)20(22)30-19)25-16(29)11-28-7-5-27(6-8-28)10-12-3-1-2-4-13(12)23/h1-4,14H,5-11,24H2,(H,25,29)/b26-15+.

What are the key properties of N-[(4E)-1,3-dibromo-4-hydrazinylidene-5,6-dihydrocyclopenta[c]thiophen-6-yl]-2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]acetamide?

N-[(4E)-1,3-dibromo-4-hydrazinylidene-5,6-dihydrocyclopenta[c]thiophen-6-yl]-2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]acetamide has a molecular weight of 559.30 g/mol, XLogP of 3.45, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4E)-1,3-dibromo-4-hydrazinylidene-5,6-dihydrocyclopenta[c]thiophen-6-yl]-2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 57340819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).