About 3-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-5-[4-(4-methylpiperazin-1-yl)butyl]-1,3-oxazolidin-2-one
3-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-5-[4-(4-methylpiperazin-1-yl)butyl]-1,3-oxazolidin-2-one (PubChem CID 15434832) has the molecular formula C23H29ClN4O3
and a molecular weight of 444.96 g/mol. Its IUPAC name is 3-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-5-[4-(4-methylpiperazin-1-yl)butyl]-1,3-oxazolidin-2-one.
Molecular Properties
| Compound Name | 3-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-5-[4-(4-methylpiperazin-1-yl)butyl]-1,3-oxazolidin-2-one |
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| PubChem CID | 15434832 |
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| Molecular Formula | C23H29ClN4O3 |
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| Molecular Weight | 444.96 g/mol |
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| Exact Mass | 444.19 |
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| IUPAC Name | 3-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-5-[4-(4-methylpiperazin-1-yl)butyl]-1,3-oxazolidin-2-one |
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| SMILES | CN1CCN(CCCCC2CN(/N=C/c3ccc(-c4ccc(Cl)cc4)o3)C(=O)O2)CC1 |
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| InChI | InChI=1S/C23H29ClN4O3/c1-26-12-14-27(15-13-26)11-3-2-4-21-17-28(23(29)31-21)25-16-20-9-10-22(30-20)18-5-7-19(24)8-6-18/h5-10,16,21H,2-4,11-15,17H2,1H3/b25-16+ |
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| InChIKey | RZMPHPUAYIVJHB-PCLIKHOPSA-N |
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| XLogP | 4.17 |
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| TPSA | 61.52 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 31 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 444.96 |
| LogP ≤ 5 | 4.17 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-5-[4-(4-methylpiperazin-1-yl)butyl]-1,3-oxazolidin-2-one?
The IUPAC name of 3-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-5-[4-(4-methylpiperazin-1-yl)butyl]-1,3-oxazolidin-2-one (CID 15434832) is 3-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-5-[4-(4-methylpiperazin-1-yl)butyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-5-[4-(4-methylpiperazin-1-yl)butyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-5-[4-(4-methylpiperazin-1-yl)butyl]-1,3-oxazolidin-2-one is CN1CCN(CCCCC2CN(/N=C/c3ccc(-c4ccc(Cl)cc4)o3)C(=O)O2)CC1.
What is the InChIKey of 3-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-5-[4-(4-methylpiperazin-1-yl)butyl]-1,3-oxazolidin-2-one?
The InChIKey is RZMPHPUAYIVJHB-PCLIKHOPSA-N. The full InChI is InChI=1S/C23H29ClN4O3/c1-26-12-14-27(15-13-26)11-3-2-4-21-17-28(23(29)31-21)25-16-20-9-10-22(30-20)18-5-7-19(24)8-6-18/h5-10,16,21H,2-4,11-15,17H2,1H3/b25-16+.
What are the key properties of 3-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-5-[4-(4-methylpiperazin-1-yl)butyl]-1,3-oxazolidin-2-one?
3-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-5-[4-(4-methylpiperazin-1-yl)butyl]-1,3-oxazolidin-2-one has a molecular weight of 444.96 g/mol, XLogP of 4.17, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-5-[4-(4-methylpiperazin-1-yl)butyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 15434832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).