N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-2-morpholin-4-yl-5-nitrobenzamide

C27H26N4O5 — CID 5129401

About N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-2-morpholin-4-yl-5-nitrobenzamide

N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-2-morpholin-4-yl-5-nitrobenzamide (PubChem CID 5129401) has the molecular formula C27H26N4O5 and a molecular weight of 486.53 g/mol. Its IUPAC name is N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-2-morpholin-4-yl-5-nitrobenzamide.

Molecular Properties

• Compound Name: N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-2-morpholin-4-yl-5-nitrobenzamide
• PubChem CID: 5129401
• Molecular Formula: C27H26N4O5
• Molecular Weight: 486.53 g/mol
• Exact Mass: 486.19
• IUPAC Name: N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-2-morpholin-4-yl-5-nitrobenzamide
• SMILES: Cc1cc(C)c2oc(-c3cccc(NC(=O)c4cc([N+](=O)[O-])ccc4N4CCOCC4)c3C)nc2c1
• InChI: InChI=1S/C27H26N4O5/c1-16-13-17(2)25-23(14-16)29-27(36-25)20-5-4-6-22(18(20)3)28-26(32)21-15-19(31(33)34)7-8-24(21)30-9-11-35-12-10-30/h4-8,13-15H,9-12H2,1-3H3,(H,28,32)
• InChIKey: SMHDRIFWKDRRKT-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 110.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.53
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-2-morpholin-4-yl-5-nitrobenzamide?

The IUPAC name of N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-2-morpholin-4-yl-5-nitrobenzamide (CID 5129401) is N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-2-morpholin-4-yl-5-nitrobenzamide.

What is the SMILES notation for N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-2-morpholin-4-yl-5-nitrobenzamide?

The canonical SMILES for N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-2-morpholin-4-yl-5-nitrobenzamide is Cc1cc(C)c2oc(-c3cccc(NC(=O)c4cc([N+](=O)[O-])ccc4N4CCOCC4)c3C)nc2c1.

What is the InChIKey of N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-2-morpholin-4-yl-5-nitrobenzamide?

The InChIKey is SMHDRIFWKDRRKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O5/c1-16-13-17(2)25-23(14-16)29-27(36-25)20-5-4-6-22(18(20)3)28-26(32)21-15-19(31(33)34)7-8-24(21)30-9-11-35-12-10-30/h4-8,13-15H,9-12H2,1-3H3,(H,28,32).

What are the key properties of N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-2-morpholin-4-yl-5-nitrobenzamide?

N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-2-morpholin-4-yl-5-nitrobenzamide has a molecular weight of 486.53 g/mol, XLogP of 5.42, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-2-morpholin-4-yl-5-nitrobenzamide is sourced from PubChem (CID 5129401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).