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

C32H22Cl3N5O2 — CID 157162551

About N-benzyl-2-(4-chlorophenyl)-N-methyl-[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)-N-methyl-[1,3]oxazolo[5,4-b]pyridin-5-amine;5-chloro-2-(4-chlorophenyl)-[1,3]oxazolo[5,4-b]pyridine (PubChem CID 157162551) has the molecular formula C32H22Cl3N5O2 and a molecular weight of 614.92 g/mol. Its IUPAC name is N-benzyl-2-(4-chlorophenyl)-N-methyl-[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)-N-methyl-[1,3]oxazolo[5,4-b]pyridin-5-amine;5-chloro-2-(4-chlorophenyl)-[1,3]oxazolo[5,4-b]pyridine
• PubChem CID: 157162551
• Molecular Formula: C32H22Cl3N5O2
• Molecular Weight: 614.92 g/mol
• Exact Mass: 613.08
• IUPAC Name: N-benzyl-2-(4-chlorophenyl)-N-methyl-[1,3]oxazolo[5,4-b]pyridin-5-amine;5-chloro-2-(4-chlorophenyl)-[1,3]oxazolo[5,4-b]pyridine
• SMILES: CN(Cc1ccccc1)c1ccc2nc(-c3ccc(Cl)cc3)oc2n1.Clc1ccc(-c2nc3ccc(Cl)nc3o2)cc1
• InChI: InChI=1S/C20H16ClN3O.C12H6Cl2N2O/c1-24(13-14-5-3-2-4-6-14)18-12-11-17-20(23-18)25-19(22-17)15-7-9-16(21)10-8-15;13-8-3-1-7(2-4-8)11-15-9-5-6-10(14)16-12(9)17-11/h2-12H,13H2,1H3;1-6H
• InChIKey: AMNSNWRQEOKNAC-UHFFFAOYSA-N
• XLogP: 9.38
• TPSA: 81.08 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.92
LogP ≤ 5	9.38
H-Bond Donors ≤ 5	0
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)-N-methyl-[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)-N-methyl-[1,3]oxazolo[5,4-b]pyridin-5-amine;5-chloro-2-(4-chlorophenyl)-[1,3]oxazolo[5,4-b]pyridine (CID 157162551) is N-benzyl-2-(4-chlorophenyl)-N-methyl-[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)-N-methyl-[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)-N-methyl-[1,3]oxazolo[5,4-b]pyridin-5-amine;5-chloro-2-(4-chlorophenyl)-[1,3]oxazolo[5,4-b]pyridine is CN(Cc1ccccc1)c1ccc2nc(-c3ccc(Cl)cc3)oc2n1.Clc1ccc(-c2nc3ccc(Cl)nc3o2)cc1.

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

The InChIKey is AMNSNWRQEOKNAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O.C12H6Cl2N2O/c1-24(13-14-5-3-2-4-6-14)18-12-11-17-20(23-18)25-19(22-17)15-7-9-16(21)10-8-15;13-8-3-1-7(2-4-8)11-15-9-5-6-10(14)16-12(9)17-11/h2-12H,13H2,1H3;1-6H.

What are the key properties of N-benzyl-2-(4-chlorophenyl)-N-methyl-[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)-N-methyl-[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 614.92 g/mol, XLogP of 9.38, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-(4-chlorophenyl)-N-methyl-[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 157162551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).