1-(6-azaspiro[2.5]octan-6-yl)-2-[[5-(6-bromo-5-chloro-2-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]ethanone

C16H17BrClN5O2 — CID 171632484

About 1-(6-azaspiro[2.5]octan-6-yl)-2-[[5-(6-bromo-5-chloro-2-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]ethanone

1-(6-azaspiro[2.5]octan-6-yl)-2-[[5-(6-bromo-5-chloro-2-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]ethanone (PubChem CID 171632484) has the molecular formula C16H17BrClN5O2 and a molecular weight of 426.70 g/mol. Its IUPAC name is 1-(6-azaspiro[2.5]octan-6-yl)-2-[[5-(6-bromo-5-chloro-2-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]ethanone.

Molecular Properties

• Compound Name: 1-(6-azaspiro[2.5]octan-6-yl)-2-[[5-(6-bromo-5-chloro-2-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]ethanone
• PubChem CID: 171632484
• Molecular Formula: C16H17BrClN5O2
• Molecular Weight: 426.70 g/mol
• Exact Mass: 425.03
• IUPAC Name: 1-(6-azaspiro[2.5]octan-6-yl)-2-[[5-(6-bromo-5-chloro-2-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]ethanone
• SMILES: O=C(CNc1nnc(-c2ccc(Cl)c(Br)n2)o1)N1CCC2(CC1)CC2
• InChI: InChI=1S/C16H17BrClN5O2/c17-13-10(18)1-2-11(20-13)14-21-22-15(25-14)19-9-12(24)23-7-5-16(3-4-16)6-8-23/h1-2H,3-9H2,(H,19,22)
• InChIKey: YWRUSDQESWFRDI-UHFFFAOYSA-N
• XLogP: 3.36
• TPSA: 84.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.70
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(6-azaspiro[2.5]octan-6-yl)-2-[[5-(6-bromo-5-chloro-2-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]ethanone?

The IUPAC name of 1-(6-azaspiro[2.5]octan-6-yl)-2-[[5-(6-bromo-5-chloro-2-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]ethanone (CID 171632484) is 1-(6-azaspiro[2.5]octan-6-yl)-2-[[5-(6-bromo-5-chloro-2-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]ethanone.

What is the SMILES notation for 1-(6-azaspiro[2.5]octan-6-yl)-2-[[5-(6-bromo-5-chloro-2-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]ethanone?

The canonical SMILES for 1-(6-azaspiro[2.5]octan-6-yl)-2-[[5-(6-bromo-5-chloro-2-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]ethanone is O=C(CNc1nnc(-c2ccc(Cl)c(Br)n2)o1)N1CCC2(CC1)CC2.

What is the InChIKey of 1-(6-azaspiro[2.5]octan-6-yl)-2-[[5-(6-bromo-5-chloro-2-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]ethanone?

The InChIKey is YWRUSDQESWFRDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrClN5O2/c17-13-10(18)1-2-11(20-13)14-21-22-15(25-14)19-9-12(24)23-7-5-16(3-4-16)6-8-23/h1-2H,3-9H2,(H,19,22).

What are the key properties of 1-(6-azaspiro[2.5]octan-6-yl)-2-[[5-(6-bromo-5-chloro-2-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]ethanone?

1-(6-azaspiro[2.5]octan-6-yl)-2-[[5-(6-bromo-5-chloro-2-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]ethanone has a molecular weight of 426.70 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(6-azaspiro[2.5]octan-6-yl)-2-[[5-(6-bromo-5-chloro-2-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]ethanone is sourced from PubChem (CID 171632484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).