[4-(5-chloro-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazin-1-yl]-[6-[(3-ethyloxetan-3-yl)methoxy]-5-methyl-3-pyridinyl]methanone

C23H26ClN5O4 — CID 155193098

About [4-(5-chloro-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazin-1-yl]-[6-[(3-ethyloxetan-3-yl)methoxy]-5-methyl-3-pyridinyl]methanone

[4-(5-chloro-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazin-1-yl]-[6-[(3-ethyloxetan-3-yl)methoxy]-5-methyl-3-pyridinyl]methanone (PubChem CID 155193098) has the molecular formula C23H26ClN5O4 and a molecular weight of 471.95 g/mol. Its IUPAC name is [4-(5-chloro-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazin-1-yl]-[6-[(3-ethyloxetan-3-yl)methoxy]-5-methyl-3-pyridinyl]methanone.

Molecular Properties

• Compound Name: [4-(5-chloro-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazin-1-yl]-[6-[(3-ethyloxetan-3-yl)methoxy]-5-methyl-3-pyridinyl]methanone
• PubChem CID: 155193098
• Molecular Formula: C23H26ClN5O4
• Molecular Weight: 471.95 g/mol
• Exact Mass: 471.17
• IUPAC Name: [4-(5-chloro-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazin-1-yl]-[6-[(3-ethyloxetan-3-yl)methoxy]-5-methyl-3-pyridinyl]methanone
• SMILES: CCC1(COc2ncc(C(=O)N3CCN(c4nc5nc(Cl)ccc5o4)CC3)cc2C)COC1
• InChI: InChI=1S/C23H26ClN5O4/c1-3-23(12-31-13-23)14-32-20-15(2)10-16(11-25-20)21(30)28-6-8-29(9-7-28)22-27-19-17(33-22)4-5-18(24)26-19/h4-5,10-11H,3,6-9,12-14H2,1-2H3
• InChIKey: BURJRPXHNIAVQX-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 93.82 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.95
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-(5-chloro-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazin-1-yl]-[6-[(3-ethyloxetan-3-yl)methoxy]-5-methyl-3-pyridinyl]methanone?

The IUPAC name of [4-(5-chloro-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazin-1-yl]-[6-[(3-ethyloxetan-3-yl)methoxy]-5-methyl-3-pyridinyl]methanone (CID 155193098) is [4-(5-chloro-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazin-1-yl]-[6-[(3-ethyloxetan-3-yl)methoxy]-5-methyl-3-pyridinyl]methanone.

What is the SMILES notation for [4-(5-chloro-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazin-1-yl]-[6-[(3-ethyloxetan-3-yl)methoxy]-5-methyl-3-pyridinyl]methanone?

The canonical SMILES for [4-(5-chloro-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazin-1-yl]-[6-[(3-ethyloxetan-3-yl)methoxy]-5-methyl-3-pyridinyl]methanone is CCC1(COc2ncc(C(=O)N3CCN(c4nc5nc(Cl)ccc5o4)CC3)cc2C)COC1.

What is the InChIKey of [4-(5-chloro-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazin-1-yl]-[6-[(3-ethyloxetan-3-yl)methoxy]-5-methyl-3-pyridinyl]methanone?

The InChIKey is BURJRPXHNIAVQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN5O4/c1-3-23(12-31-13-23)14-32-20-15(2)10-16(11-25-20)21(30)28-6-8-29(9-7-28)22-27-19-17(33-22)4-5-18(24)26-19/h4-5,10-11H,3,6-9,12-14H2,1-2H3.

What are the key properties of [4-(5-chloro-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazin-1-yl]-[6-[(3-ethyloxetan-3-yl)methoxy]-5-methyl-3-pyridinyl]methanone?

[4-(5-chloro-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazin-1-yl]-[6-[(3-ethyloxetan-3-yl)methoxy]-5-methyl-3-pyridinyl]methanone has a molecular weight of 471.95 g/mol, XLogP of 3.35, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(5-chloro-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazin-1-yl]-[6-[(3-ethyloxetan-3-yl)methoxy]-5-methyl-3-pyridinyl]methanone is sourced from PubChem (CID 155193098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).