(E)-N-[[3-[3-fluoro-4-[4-[(5-nitrofuran-2-yl)methyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-phenylprop-2-enamide

C28H28FN5O6 — CID 11444213

About (E)-N-[[3-[3-fluoro-4-[4-[(5-nitrofuran-2-yl)methyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-phenylprop-2-enamide

(E)-N-[[3-[3-fluoro-4-[4-[(5-nitrofuran-2-yl)methyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-phenylprop-2-enamide (PubChem CID 11444213) has the molecular formula C28H28FN5O6 and a molecular weight of 549.56 g/mol. Its IUPAC name is (E)-N-[[3-[3-fluoro-4-[4-[(5-nitrofuran-2-yl)methyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-phenylprop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[[3-[3-fluoro-4-[4-[(5-nitrofuran-2-yl)methyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-phenylprop-2-enamide
• PubChem CID: 11444213
• Molecular Formula: C28H28FN5O6
• Molecular Weight: 549.56 g/mol
• Exact Mass: 549.20
• IUPAC Name: (E)-N-[[3-[3-fluoro-4-[4-[(5-nitrofuran-2-yl)methyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-phenylprop-2-enamide
• SMILES: O=C(/C=C/c1ccccc1)NCC1CN(c2ccc(N3CCN(Cc4ccc([N+](=O)[O-])o4)CC3)c(F)c2)C(=O)O1
• InChI: InChI=1S/C28H28FN5O6/c29-24-16-21(33-19-23(40-28(33)36)17-30-26(35)10-6-20-4-2-1-3-5-20)7-9-25(24)32-14-12-31(13-15-32)18-22-8-11-27(39-22)34(37)38/h1-11,16,23H,12-15,17-19H2,(H,30,35)/b10-6+
• InChIKey: BSYPZQNFVRYLRT-UXBLZVDNSA-N
• XLogP: 3.80
• TPSA: 121.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.56
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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 (E)-N-[[3-[3-fluoro-4-[4-[(5-nitrofuran-2-yl)methyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-phenylprop-2-enamide?

The IUPAC name of (E)-N-[[3-[3-fluoro-4-[4-[(5-nitrofuran-2-yl)methyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-phenylprop-2-enamide (CID 11444213) is (E)-N-[[3-[3-fluoro-4-[4-[(5-nitrofuran-2-yl)methyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-phenylprop-2-enamide.

What is the SMILES notation for (E)-N-[[3-[3-fluoro-4-[4-[(5-nitrofuran-2-yl)methyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-phenylprop-2-enamide?

The canonical SMILES for (E)-N-[[3-[3-fluoro-4-[4-[(5-nitrofuran-2-yl)methyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-phenylprop-2-enamide is O=C(/C=C/c1ccccc1)NCC1CN(c2ccc(N3CCN(Cc4ccc([N+](=O)[O-])o4)CC3)c(F)c2)C(=O)O1.

What is the InChIKey of (E)-N-[[3-[3-fluoro-4-[4-[(5-nitrofuran-2-yl)methyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-phenylprop-2-enamide?

The InChIKey is BSYPZQNFVRYLRT-UXBLZVDNSA-N. The full InChI is InChI=1S/C28H28FN5O6/c29-24-16-21(33-19-23(40-28(33)36)17-30-26(35)10-6-20-4-2-1-3-5-20)7-9-25(24)32-14-12-31(13-15-32)18-22-8-11-27(39-22)34(37)38/h1-11,16,23H,12-15,17-19H2,(H,30,35)/b10-6+.

What are the key properties of (E)-N-[[3-[3-fluoro-4-[4-[(5-nitrofuran-2-yl)methyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-phenylprop-2-enamide?

(E)-N-[[3-[3-fluoro-4-[4-[(5-nitrofuran-2-yl)methyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-phenylprop-2-enamide has a molecular weight of 549.56 g/mol, XLogP of 3.80, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[[3-[3-fluoro-4-[4-[(5-nitrofuran-2-yl)methyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 11444213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).