2-chloro-N-[2-methyl-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]pyridine-3-carboxamide

C21H16ClN3O2 — CID 16740412

About 2-chloro-N-[2-methyl-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]pyridine-3-carboxamide

2-chloro-N-[2-methyl-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]pyridine-3-carboxamide (PubChem CID 16740412) has the molecular formula C21H16ClN3O2 and a molecular weight of 377.83 g/mol. Its IUPAC name is 2-chloro-N-[2-methyl-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-chloro-N-[2-methyl-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]pyridine-3-carboxamide
• PubChem CID: 16740412
• Molecular Formula: C21H16ClN3O2
• Molecular Weight: 377.83 g/mol
• Exact Mass: 377.09
• IUPAC Name: 2-chloro-N-[2-methyl-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]pyridine-3-carboxamide
• SMILES: Cc1ccc2nc(-c3ccc(C)c(NC(=O)c4cccnc4Cl)c3)oc2c1
• InChI: InChI=1S/C21H16ClN3O2/c1-12-5-8-16-18(10-12)27-21(25-16)14-7-6-13(2)17(11-14)24-20(26)15-4-3-9-23-19(15)22/h3-11H,1-2H3,(H,24,26)
• InChIKey: OLNTWWMUWLPYDS-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 68.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	377.83
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-methyl-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]pyridine-3-carboxamide?

The IUPAC name of 2-chloro-N-[2-methyl-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]pyridine-3-carboxamide (CID 16740412) is 2-chloro-N-[2-methyl-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]pyridine-3-carboxamide.

What is the SMILES notation for 2-chloro-N-[2-methyl-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]pyridine-3-carboxamide?

The canonical SMILES for 2-chloro-N-[2-methyl-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]pyridine-3-carboxamide is Cc1ccc2nc(-c3ccc(C)c(NC(=O)c4cccnc4Cl)c3)oc2c1.

What is the InChIKey of 2-chloro-N-[2-methyl-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]pyridine-3-carboxamide?

The InChIKey is OLNTWWMUWLPYDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN3O2/c1-12-5-8-16-18(10-12)27-21(25-16)14-7-6-13(2)17(11-14)24-20(26)15-4-3-9-23-19(15)22/h3-11H,1-2H3,(H,24,26).

What are the key properties of 2-chloro-N-[2-methyl-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]pyridine-3-carboxamide?

2-chloro-N-[2-methyl-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]pyridine-3-carboxamide has a molecular weight of 377.83 g/mol, XLogP of 5.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[2-methyl-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 16740412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).