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

C26H25N7O7 — CID 142671664

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

3-nitro-N-[[(5S)-3-[4-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]benzamide (PubChem CID 142671664) has the molecular formula C26H25N7O7 and a molecular weight of 547.53 g/mol. Its IUPAC name is 3-nitro-N-[[(5S)-3-[4-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]benzamide.

Molecular Properties

• Compound Name: 3-nitro-N-[[(5S)-3-[4-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]benzamide
• PubChem CID: 142671664
• Molecular Formula: C26H25N7O7
• Molecular Weight: 547.53 g/mol
• Exact Mass: 547.18
• IUPAC Name: 3-nitro-N-[[(5S)-3-[4-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]benzamide
• SMILES: O=C(NC[C@H]1CN(c2ccc(N3CCN(c4ccc([N+](=O)[O-])cn4)CC3)cc2)C(=O)O1)c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C26H25N7O7/c34-25(18-2-1-3-21(14-18)32(36)37)28-16-23-17-31(26(35)40-23)20-6-4-19(5-7-20)29-10-12-30(13-11-29)24-9-8-22(15-27-24)33(38)39/h1-9,14-15,23H,10-13,16-17H2,(H,28,34)/t23-/m0/s1
• InChIKey: KFMLJAVGJNAXJX-QHCPKHFHSA-N
• XLogP: 2.98
• TPSA: 164.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.53
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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

The IUPAC name of 3-nitro-N-[[(5S)-3-[4-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]benzamide (CID 142671664) is 3-nitro-N-[[(5S)-3-[4-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]benzamide.

What is the SMILES notation for 3-nitro-N-[[(5S)-3-[4-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]benzamide?

The canonical SMILES for 3-nitro-N-[[(5S)-3-[4-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]benzamide is O=C(NC[C@H]1CN(c2ccc(N3CCN(c4ccc([N+](=O)[O-])cn4)CC3)cc2)C(=O)O1)c1cccc([N+](=O)[O-])c1.

What is the InChIKey of 3-nitro-N-[[(5S)-3-[4-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]benzamide?

The InChIKey is KFMLJAVGJNAXJX-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H25N7O7/c34-25(18-2-1-3-21(14-18)32(36)37)28-16-23-17-31(26(35)40-23)20-6-4-19(5-7-20)29-10-12-30(13-11-29)24-9-8-22(15-27-24)33(38)39/h1-9,14-15,23H,10-13,16-17H2,(H,28,34)/t23-/m0/s1.

What are the key properties of 3-nitro-N-[[(5S)-3-[4-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]benzamide?

3-nitro-N-[[(5S)-3-[4-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]benzamide has a molecular weight of 547.53 g/mol, XLogP of 2.98, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-nitro-N-[[(5S)-3-[4-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]benzamide is sourced from PubChem (CID 142671664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).