N-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-3-nitro-4-piperidin-1-ylbenzamide

C25H22N4O5 — CID 135648941

About N-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-3-nitro-4-piperidin-1-ylbenzamide

N-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-3-nitro-4-piperidin-1-ylbenzamide (PubChem CID 135648941) has the molecular formula C25H22N4O5 and a molecular weight of 458.47 g/mol. Its IUPAC name is N-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-3-nitro-4-piperidin-1-ylbenzamide.

Molecular Properties

• Compound Name: N-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-3-nitro-4-piperidin-1-ylbenzamide
• PubChem CID: 135648941
• Molecular Formula: C25H22N4O5
• Molecular Weight: 458.47 g/mol
• Exact Mass: 458.16
• IUPAC Name: N-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-3-nitro-4-piperidin-1-ylbenzamide
• SMILES: O=C(Nc1ccc(O)c(-c2nc3ccccc3o2)c1)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C25H22N4O5/c30-22-11-9-17(15-18(22)25-27-19-6-2-3-7-23(19)34-25)26-24(31)16-8-10-20(21(14-16)29(32)33)28-12-4-1-5-13-28/h2-3,6-11,14-15,30H,1,4-5,12-13H2,(H,26,31)
• InChIKey: LNTSZQNWYKYWGE-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 121.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.47
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroquinone', '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-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-3-nitro-4-piperidin-1-ylbenzamide?

The IUPAC name of N-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-3-nitro-4-piperidin-1-ylbenzamide (CID 135648941) is N-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-3-nitro-4-piperidin-1-ylbenzamide.

What is the SMILES notation for N-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-3-nitro-4-piperidin-1-ylbenzamide?

The canonical SMILES for N-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-3-nitro-4-piperidin-1-ylbenzamide is O=C(Nc1ccc(O)c(-c2nc3ccccc3o2)c1)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1.

What is the InChIKey of N-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-3-nitro-4-piperidin-1-ylbenzamide?

The InChIKey is LNTSZQNWYKYWGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O5/c30-22-11-9-17(15-18(22)25-27-19-6-2-3-7-23(19)34-25)26-24(31)16-8-10-20(21(14-16)29(32)33)28-12-4-1-5-13-28/h2-3,6-11,14-15,30H,1,4-5,12-13H2,(H,26,31).

What are the key properties of N-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-3-nitro-4-piperidin-1-ylbenzamide?

N-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-3-nitro-4-piperidin-1-ylbenzamide has a molecular weight of 458.47 g/mol, XLogP of 5.35, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-3-nitro-4-piperidin-1-ylbenzamide is sourced from PubChem (CID 135648941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).