methyl 4-[2-[4-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]piperazin-1-yl]-2-oxoethoxy]-3-nitrobenzoate

C22H19N5O8 — CID 55609286

About methyl 4-[2-[4-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]piperazin-1-yl]-2-oxoethoxy]-3-nitrobenzoate

methyl 4-[2-[4-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]piperazin-1-yl]-2-oxoethoxy]-3-nitrobenzoate (PubChem CID 55609286) has the molecular formula C22H19N5O8 and a molecular weight of 481.42 g/mol. Its IUPAC name is methyl 4-[2-[4-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]piperazin-1-yl]-2-oxoethoxy]-3-nitrobenzoate.

Molecular Properties

• Compound Name: methyl 4-[2-[4-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]piperazin-1-yl]-2-oxoethoxy]-3-nitrobenzoate
• PubChem CID: 55609286
• Molecular Formula: C22H19N5O8
• Molecular Weight: 481.42 g/mol
• Exact Mass: 481.12
• IUPAC Name: methyl 4-[2-[4-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]piperazin-1-yl]-2-oxoethoxy]-3-nitrobenzoate
• SMILES: COC(=O)c1ccc(OCC(=O)N2CCN(c3oc(-c4ccco4)nc3C#N)CC2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C22H19N5O8/c1-32-22(29)14-4-5-17(16(11-14)27(30)31)34-13-19(28)25-6-8-26(9-7-25)21-15(12-23)24-20(35-21)18-3-2-10-33-18/h2-5,10-11H,6-9,13H2,1H3
• InChIKey: GSNATIGFDMITGV-UHFFFAOYSA-N
• XLogP: 2.23
• TPSA: 165.18 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.42
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'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 methyl 4-[2-[4-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]piperazin-1-yl]-2-oxoethoxy]-3-nitrobenzoate?

The IUPAC name of methyl 4-[2-[4-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]piperazin-1-yl]-2-oxoethoxy]-3-nitrobenzoate (CID 55609286) is methyl 4-[2-[4-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]piperazin-1-yl]-2-oxoethoxy]-3-nitrobenzoate.

What is the SMILES notation for methyl 4-[2-[4-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]piperazin-1-yl]-2-oxoethoxy]-3-nitrobenzoate?

The canonical SMILES for methyl 4-[2-[4-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]piperazin-1-yl]-2-oxoethoxy]-3-nitrobenzoate is COC(=O)c1ccc(OCC(=O)N2CCN(c3oc(-c4ccco4)nc3C#N)CC2)c([N+](=O)[O-])c1.

What is the InChIKey of methyl 4-[2-[4-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]piperazin-1-yl]-2-oxoethoxy]-3-nitrobenzoate?

The InChIKey is GSNATIGFDMITGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O8/c1-32-22(29)14-4-5-17(16(11-14)27(30)31)34-13-19(28)25-6-8-26(9-7-25)21-15(12-23)24-20(35-21)18-3-2-10-33-18/h2-5,10-11H,6-9,13H2,1H3.

What are the key properties of methyl 4-[2-[4-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]piperazin-1-yl]-2-oxoethoxy]-3-nitrobenzoate?

methyl 4-[2-[4-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]piperazin-1-yl]-2-oxoethoxy]-3-nitrobenzoate has a molecular weight of 481.42 g/mol, XLogP of 2.23, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[2-[4-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]piperazin-1-yl]-2-oxoethoxy]-3-nitrobenzoate is sourced from PubChem (CID 55609286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).