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

C25H21ClN4O5 — CID 17117211

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

N-[2-(3-chloro-4-methylphenyl)-1,3-benzoxazol-5-yl]-4-morpholin-4-yl-3-nitrobenzamide (PubChem CID 17117211) has the molecular formula C25H21ClN4O5 and a molecular weight of 492.92 g/mol. Its IUPAC name is N-[2-(3-chloro-4-methylphenyl)-1,3-benzoxazol-5-yl]-4-morpholin-4-yl-3-nitrobenzamide.

Molecular Properties

• Compound Name: N-[2-(3-chloro-4-methylphenyl)-1,3-benzoxazol-5-yl]-4-morpholin-4-yl-3-nitrobenzamide
• PubChem CID: 17117211
• Molecular Formula: C25H21ClN4O5
• Molecular Weight: 492.92 g/mol
• Exact Mass: 492.12
• IUPAC Name: N-[2-(3-chloro-4-methylphenyl)-1,3-benzoxazol-5-yl]-4-morpholin-4-yl-3-nitrobenzamide
• SMILES: Cc1ccc(-c2nc3cc(NC(=O)c4ccc(N5CCOCC5)c([N+](=O)[O-])c4)ccc3o2)cc1Cl
• InChI: InChI=1S/C25H21ClN4O5/c1-15-2-3-17(12-19(15)26)25-28-20-14-18(5-7-23(20)35-25)27-24(31)16-4-6-21(22(13-16)30(32)33)29-8-10-34-11-9-29/h2-7,12-14H,8-11H2,1H3,(H,27,31)
• InChIKey: ZMDRJKLJINJBFI-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 110.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.92
LogP ≤ 5	5.45
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 N-[2-(3-chloro-4-methylphenyl)-1,3-benzoxazol-5-yl]-4-morpholin-4-yl-3-nitrobenzamide?

The IUPAC name of N-[2-(3-chloro-4-methylphenyl)-1,3-benzoxazol-5-yl]-4-morpholin-4-yl-3-nitrobenzamide (CID 17117211) is N-[2-(3-chloro-4-methylphenyl)-1,3-benzoxazol-5-yl]-4-morpholin-4-yl-3-nitrobenzamide.

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

The canonical SMILES for N-[2-(3-chloro-4-methylphenyl)-1,3-benzoxazol-5-yl]-4-morpholin-4-yl-3-nitrobenzamide is Cc1ccc(-c2nc3cc(NC(=O)c4ccc(N5CCOCC5)c([N+](=O)[O-])c4)ccc3o2)cc1Cl.

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

The InChIKey is ZMDRJKLJINJBFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN4O5/c1-15-2-3-17(12-19(15)26)25-28-20-14-18(5-7-23(20)35-25)27-24(31)16-4-6-21(22(13-16)30(32)33)29-8-10-34-11-9-29/h2-7,12-14H,8-11H2,1H3,(H,27,31).

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

N-[2-(3-chloro-4-methylphenyl)-1,3-benzoxazol-5-yl]-4-morpholin-4-yl-3-nitrobenzamide has a molecular weight of 492.92 g/mol, XLogP of 5.45, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3-chloro-4-methylphenyl)-1,3-benzoxazol-5-yl]-4-morpholin-4-yl-3-nitrobenzamide is sourced from PubChem (CID 17117211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).