5-chloro-2-methyl-N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)nona-4,6,8-trienamide

C22H20ClN3O2 — CID 123674420

About 5-chloro-2-methyl-N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)nona-4,6,8-trienamide

5-chloro-2-methyl-N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)nona-4,6,8-trienamide (PubChem CID 123674420) has the molecular formula C22H20ClN3O2 and a molecular weight of 393.87 g/mol. Its IUPAC name is 5-chloro-2-methyl-N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)nona-4,6,8-trienamide.

Molecular Properties

• Compound Name: 5-chloro-2-methyl-N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)nona-4,6,8-trienamide
• PubChem CID: 123674420
• Molecular Formula: C22H20ClN3O2
• Molecular Weight: 393.87 g/mol
• Exact Mass: 393.12
• IUPAC Name: 5-chloro-2-methyl-N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)nona-4,6,8-trienamide
• SMILES: C=CC=CC(Cl)=CCC(C)C(=O)Nc1ccc2oc(-c3ccncc3)nc2c1
• InChI: InChI=1S/C22H20ClN3O2/c1-3-4-5-17(23)7-6-15(2)21(27)25-18-8-9-20-19(14-18)26-22(28-20)16-10-12-24-13-11-16/h3-5,7-15H,1,6H2,2H3,(H,25,27)
• InChIKey: OTFBNSIXSHKCON-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 68.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	393.87
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methyl-N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)nona-4,6,8-trienamide?

The IUPAC name of 5-chloro-2-methyl-N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)nona-4,6,8-trienamide (CID 123674420) is 5-chloro-2-methyl-N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)nona-4,6,8-trienamide.

What is the SMILES notation for 5-chloro-2-methyl-N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)nona-4,6,8-trienamide?

The canonical SMILES for 5-chloro-2-methyl-N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)nona-4,6,8-trienamide is C=CC=CC(Cl)=CCC(C)C(=O)Nc1ccc2oc(-c3ccncc3)nc2c1.

What is the InChIKey of 5-chloro-2-methyl-N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)nona-4,6,8-trienamide?

The InChIKey is OTFBNSIXSHKCON-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O2/c1-3-4-5-17(23)7-6-15(2)21(27)25-18-8-9-20-19(14-18)26-22(28-20)16-10-12-24-13-11-16/h3-5,7-15H,1,6H2,2H3,(H,25,27).

What are the key properties of 5-chloro-2-methyl-N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)nona-4,6,8-trienamide?

5-chloro-2-methyl-N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)nona-4,6,8-trienamide has a molecular weight of 393.87 g/mol, XLogP of 5.72, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-methyl-N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)nona-4,6,8-trienamide is sourced from PubChem (CID 123674420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).