N-benzyl-2-(4-chlorophenyl)-[1,3]oxazolo[5,4-b]pyridin-5-amine;5-chloro-2-(4-chlorophenyl)-[1,3]oxazolo[5,4-b]pyridine

C31H20Cl3N5O2 — CID 160804684

About N-benzyl-2-(4-chlorophenyl)-[1,3]oxazolo[5,4-b]pyridin-5-amine;5-chloro-2-(4-chlorophenyl)-[1,3]oxazolo[5,4-b]pyridine

N-benzyl-2-(4-chlorophenyl)-[1,3]oxazolo[5,4-b]pyridin-5-amine;5-chloro-2-(4-chlorophenyl)-[1,3]oxazolo[5,4-b]pyridine (PubChem CID 160804684) has the molecular formula C31H20Cl3N5O2 and a molecular weight of 600.89 g/mol. Its IUPAC name is N-benzyl-2-(4-chlorophenyl)-[1,3]oxazolo[5,4-b]pyridin-5-amine;5-chloro-2-(4-chlorophenyl)-[1,3]oxazolo[5,4-b]pyridine.

Molecular Properties

• Compound Name: N-benzyl-2-(4-chlorophenyl)-[1,3]oxazolo[5,4-b]pyridin-5-amine;5-chloro-2-(4-chlorophenyl)-[1,3]oxazolo[5,4-b]pyridine
• PubChem CID: 160804684
• Molecular Formula: C31H20Cl3N5O2
• Molecular Weight: 600.89 g/mol
• Exact Mass: 599.07
• IUPAC Name: N-benzyl-2-(4-chlorophenyl)-[1,3]oxazolo[5,4-b]pyridin-5-amine;5-chloro-2-(4-chlorophenyl)-[1,3]oxazolo[5,4-b]pyridine
• SMILES: Clc1ccc(-c2nc3ccc(Cl)nc3o2)cc1.Clc1ccc(-c2nc3ccc(NCc4ccccc4)nc3o2)cc1
• InChI: InChI=1S/C19H14ClN3O.C12H6Cl2N2O/c20-15-8-6-14(7-9-15)18-22-16-10-11-17(23-19(16)24-18)21-12-13-4-2-1-3-5-13;13-8-3-1-7(2-4-8)11-15-9-5-6-10(14)16-12(9)17-11/h1-11H,12H2,(H,21,23);1-6H
• InChIKey: SDNMLLUWAFPFCM-UHFFFAOYSA-N
• XLogP: 9.35
• TPSA: 89.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.89
LogP ≤ 5	9.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(4-chlorophenyl)-[1,3]oxazolo[5,4-b]pyridin-5-amine;5-chloro-2-(4-chlorophenyl)-[1,3]oxazolo[5,4-b]pyridine?

The IUPAC name of N-benzyl-2-(4-chlorophenyl)-[1,3]oxazolo[5,4-b]pyridin-5-amine;5-chloro-2-(4-chlorophenyl)-[1,3]oxazolo[5,4-b]pyridine (CID 160804684) is N-benzyl-2-(4-chlorophenyl)-[1,3]oxazolo[5,4-b]pyridin-5-amine;5-chloro-2-(4-chlorophenyl)-[1,3]oxazolo[5,4-b]pyridine.

What is the SMILES notation for N-benzyl-2-(4-chlorophenyl)-[1,3]oxazolo[5,4-b]pyridin-5-amine;5-chloro-2-(4-chlorophenyl)-[1,3]oxazolo[5,4-b]pyridine?

The canonical SMILES for N-benzyl-2-(4-chlorophenyl)-[1,3]oxazolo[5,4-b]pyridin-5-amine;5-chloro-2-(4-chlorophenyl)-[1,3]oxazolo[5,4-b]pyridine is Clc1ccc(-c2nc3ccc(Cl)nc3o2)cc1.Clc1ccc(-c2nc3ccc(NCc4ccccc4)nc3o2)cc1.

What is the InChIKey of N-benzyl-2-(4-chlorophenyl)-[1,3]oxazolo[5,4-b]pyridin-5-amine;5-chloro-2-(4-chlorophenyl)-[1,3]oxazolo[5,4-b]pyridine?

The InChIKey is SDNMLLUWAFPFCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN3O.C12H6Cl2N2O/c20-15-8-6-14(7-9-15)18-22-16-10-11-17(23-19(16)24-18)21-12-13-4-2-1-3-5-13;13-8-3-1-7(2-4-8)11-15-9-5-6-10(14)16-12(9)17-11/h1-11H,12H2,(H,21,23);1-6H.

What are the key properties of N-benzyl-2-(4-chlorophenyl)-[1,3]oxazolo[5,4-b]pyridin-5-amine;5-chloro-2-(4-chlorophenyl)-[1,3]oxazolo[5,4-b]pyridine?

N-benzyl-2-(4-chlorophenyl)-[1,3]oxazolo[5,4-b]pyridin-5-amine;5-chloro-2-(4-chlorophenyl)-[1,3]oxazolo[5,4-b]pyridine has a molecular weight of 600.89 g/mol, XLogP of 9.35, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-(4-chlorophenyl)-[1,3]oxazolo[5,4-b]pyridin-5-amine;5-chloro-2-(4-chlorophenyl)-[1,3]oxazolo[5,4-b]pyridine is sourced from PubChem (CID 160804684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).