4-morpholin-4-yl-3-nitro-N-[4-[(5-propan-2-yl-1,3-benzoxazol-2-yl)methyl]phenyl]benzamide

C28H28N4O5 — CID 54858283

About 4-morpholin-4-yl-3-nitro-N-[4-[(5-propan-2-yl-1,3-benzoxazol-2-yl)methyl]phenyl]benzamide

4-morpholin-4-yl-3-nitro-N-[4-[(5-propan-2-yl-1,3-benzoxazol-2-yl)methyl]phenyl]benzamide (PubChem CID 54858283) has the molecular formula C28H28N4O5 and a molecular weight of 500.56 g/mol. Its IUPAC name is 4-morpholin-4-yl-3-nitro-N-[4-[(5-propan-2-yl-1,3-benzoxazol-2-yl)methyl]phenyl]benzamide.

Molecular Properties

• Compound Name: 4-morpholin-4-yl-3-nitro-N-[4-[(5-propan-2-yl-1,3-benzoxazol-2-yl)methyl]phenyl]benzamide
• PubChem CID: 54858283
• Molecular Formula: C28H28N4O5
• Molecular Weight: 500.56 g/mol
• Exact Mass: 500.21
• IUPAC Name: 4-morpholin-4-yl-3-nitro-N-[4-[(5-propan-2-yl-1,3-benzoxazol-2-yl)methyl]phenyl]benzamide
• SMILES: CC(C)c1ccc2oc(Cc3ccc(NC(=O)c4ccc(N5CCOCC5)c([N+](=O)[O-])c4)cc3)nc2c1
• InChI: InChI=1S/C28H28N4O5/c1-18(2)20-6-10-26-23(16-20)30-27(37-26)15-19-3-7-22(8-4-19)29-28(33)21-5-9-24(25(17-21)32(34)35)31-11-13-36-14-12-31/h3-10,16-18H,11-15H2,1-2H3,(H,29,33)
• InChIKey: VGSINRFDHYIYJX-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 110.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.56
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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 4-morpholin-4-yl-3-nitro-N-[4-[(5-propan-2-yl-1,3-benzoxazol-2-yl)methyl]phenyl]benzamide?

The IUPAC name of 4-morpholin-4-yl-3-nitro-N-[4-[(5-propan-2-yl-1,3-benzoxazol-2-yl)methyl]phenyl]benzamide (CID 54858283) is 4-morpholin-4-yl-3-nitro-N-[4-[(5-propan-2-yl-1,3-benzoxazol-2-yl)methyl]phenyl]benzamide.

What is the SMILES notation for 4-morpholin-4-yl-3-nitro-N-[4-[(5-propan-2-yl-1,3-benzoxazol-2-yl)methyl]phenyl]benzamide?

The canonical SMILES for 4-morpholin-4-yl-3-nitro-N-[4-[(5-propan-2-yl-1,3-benzoxazol-2-yl)methyl]phenyl]benzamide is CC(C)c1ccc2oc(Cc3ccc(NC(=O)c4ccc(N5CCOCC5)c([N+](=O)[O-])c4)cc3)nc2c1.

What is the InChIKey of 4-morpholin-4-yl-3-nitro-N-[4-[(5-propan-2-yl-1,3-benzoxazol-2-yl)methyl]phenyl]benzamide?

The InChIKey is VGSINRFDHYIYJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O5/c1-18(2)20-6-10-26-23(16-20)30-27(37-26)15-19-3-7-22(8-4-19)29-28(33)21-5-9-24(25(17-21)32(34)35)31-11-13-36-14-12-31/h3-10,16-18H,11-15H2,1-2H3,(H,29,33).

What are the key properties of 4-morpholin-4-yl-3-nitro-N-[4-[(5-propan-2-yl-1,3-benzoxazol-2-yl)methyl]phenyl]benzamide?

4-morpholin-4-yl-3-nitro-N-[4-[(5-propan-2-yl-1,3-benzoxazol-2-yl)methyl]phenyl]benzamide has a molecular weight of 500.56 g/mol, XLogP of 5.54, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-morpholin-4-yl-3-nitro-N-[4-[(5-propan-2-yl-1,3-benzoxazol-2-yl)methyl]phenyl]benzamide is sourced from PubChem (CID 54858283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).