About N-[[(5S)-3-[4-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-phenylpropanamide
N-[[(5S)-3-[4-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-phenylpropanamide (PubChem CID 142671708) has the molecular formula C28H30N6O5
and a molecular weight of 530.59 g/mol. Its IUPAC name is N-[[(5S)-3-[4-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-phenylpropanamide.
Molecular Properties
| Compound Name | N-[[(5S)-3-[4-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-phenylpropanamide |
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| PubChem CID | 142671708 |
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| Molecular Formula | C28H30N6O5 |
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| Molecular Weight | 530.59 g/mol |
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| Exact Mass | 530.23 |
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| IUPAC Name | N-[[(5S)-3-[4-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-phenylpropanamide |
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| SMILES | O=C(CCc1ccccc1)NC[C@H]1CN(c2ccc(N3CCN(c4ccc([N+](=O)[O-])cn4)CC3)cc2)C(=O)O1 |
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| InChI | InChI=1S/C28H30N6O5/c35-27(13-6-21-4-2-1-3-5-21)30-19-25-20-33(28(36)39-25)23-9-7-22(8-10-23)31-14-16-32(17-15-31)26-12-11-24(18-29-26)34(37)38/h1-5,7-12,18,25H,6,13-17,19-20H2,(H,30,35)/t25-/m0/s1 |
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| InChIKey | OKUHUBNLOFHTTL-VWLOTQADSA-N |
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| XLogP | 3.39 |
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| TPSA | 121.15 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 530.59 |
| LogP ≤ 5 | 3.39 |
| 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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[[(5S)-3-[4-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-phenylpropanamide?
The IUPAC name of N-[[(5S)-3-[4-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-phenylpropanamide (CID 142671708) is N-[[(5S)-3-[4-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-phenylpropanamide.
What is the SMILES notation for N-[[(5S)-3-[4-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-phenylpropanamide?
The canonical SMILES for N-[[(5S)-3-[4-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-phenylpropanamide is O=C(CCc1ccccc1)NC[C@H]1CN(c2ccc(N3CCN(c4ccc([N+](=O)[O-])cn4)CC3)cc2)C(=O)O1.
What is the InChIKey of N-[[(5S)-3-[4-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-phenylpropanamide?
The InChIKey is OKUHUBNLOFHTTL-VWLOTQADSA-N. The full InChI is InChI=1S/C28H30N6O5/c35-27(13-6-21-4-2-1-3-5-21)30-19-25-20-33(28(36)39-25)23-9-7-22(8-10-23)31-14-16-32(17-15-31)26-12-11-24(18-29-26)34(37)38/h1-5,7-12,18,25H,6,13-17,19-20H2,(H,30,35)/t25-/m0/s1.
What are the key properties of N-[[(5S)-3-[4-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-phenylpropanamide?
N-[[(5S)-3-[4-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-phenylpropanamide has a molecular weight of 530.59 g/mol, XLogP of 3.39, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(5S)-3-[4-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-phenylpropanamide is sourced from PubChem (CID 142671708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).