N-[[(5S)-3-[4-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-phenylpropanamide

C28H30N6O5 — CID 142671708

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
• PubChem CID: 142671708
• Molecular Formula: C28H30N6O5
• Molecular Weight: 530.59 g/mol
• Exact Mass: 530.23
• 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
• SMILES: O=C(CCc1ccccc1)NC[C@H]1CN(c2ccc(N3CCN(c4ccc([N+](=O)[O-])cn4)CC3)cc2)C(=O)O1
• 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
• InChIKey: OKUHUBNLOFHTTL-VWLOTQADSA-N
• XLogP: 3.39
• TPSA: 121.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
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'}

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).