cyclopropyl 4-[5-[6-methanimidoyl-5-(oxetan-3-ylamino)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]piperidine-1-carboxylate

C20H24N6O4 — CID 162304189

About cyclopropyl 4-[5-[6-methanimidoyl-5-(oxetan-3-ylamino)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]piperidine-1-carboxylate

cyclopropyl 4-[5-[6-methanimidoyl-5-(oxetan-3-ylamino)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]piperidine-1-carboxylate (PubChem CID 162304189) has the molecular formula C20H24N6O4 and a molecular weight of 412.45 g/mol. Its IUPAC name is cyclopropyl 4-[5-[6-methanimidoyl-5-(oxetan-3-ylamino)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: cyclopropyl 4-[5-[6-methanimidoyl-5-(oxetan-3-ylamino)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]piperidine-1-carboxylate
• PubChem CID: 162304189
• Molecular Formula: C20H24N6O4
• Molecular Weight: 412.45 g/mol
• Exact Mass: 412.19
• IUPAC Name: cyclopropyl 4-[5-[6-methanimidoyl-5-(oxetan-3-ylamino)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]piperidine-1-carboxylate
• SMILES: [H]/N=C/c1ncc(-c2nc(C3CCN(C(=O)OC4CC4)CC3)no2)cc1NC1COC1
• InChI: InChI=1S/C20H24N6O4/c21-8-17-16(23-14-10-28-11-14)7-13(9-22-17)19-24-18(25-30-19)12-3-5-26(6-4-12)20(27)29-15-1-2-15/h7-9,12,14-15,21,23H,1-6,10-11H2/b21-8+
• InChIKey: QHGNGNQWAUFXMC-ODCIPOBUSA-N
• XLogP: 2.42
• TPSA: 126.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.45
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cyclopropyl 4-[5-[6-methanimidoyl-5-(oxetan-3-ylamino)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]piperidine-1-carboxylate?

The IUPAC name of cyclopropyl 4-[5-[6-methanimidoyl-5-(oxetan-3-ylamino)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]piperidine-1-carboxylate (CID 162304189) is cyclopropyl 4-[5-[6-methanimidoyl-5-(oxetan-3-ylamino)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]piperidine-1-carboxylate.

What is the SMILES notation for cyclopropyl 4-[5-[6-methanimidoyl-5-(oxetan-3-ylamino)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]piperidine-1-carboxylate?

The canonical SMILES for cyclopropyl 4-[5-[6-methanimidoyl-5-(oxetan-3-ylamino)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]piperidine-1-carboxylate is [H]/N=C/c1ncc(-c2nc(C3CCN(C(=O)OC4CC4)CC3)no2)cc1NC1COC1.

What is the InChIKey of cyclopropyl 4-[5-[6-methanimidoyl-5-(oxetan-3-ylamino)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]piperidine-1-carboxylate?

The InChIKey is QHGNGNQWAUFXMC-ODCIPOBUSA-N. The full InChI is InChI=1S/C20H24N6O4/c21-8-17-16(23-14-10-28-11-14)7-13(9-22-17)19-24-18(25-30-19)12-3-5-26(6-4-12)20(27)29-15-1-2-15/h7-9,12,14-15,21,23H,1-6,10-11H2/b21-8+.

What are the key properties of cyclopropyl 4-[5-[6-methanimidoyl-5-(oxetan-3-ylamino)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]piperidine-1-carboxylate?

cyclopropyl 4-[5-[6-methanimidoyl-5-(oxetan-3-ylamino)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]piperidine-1-carboxylate has a molecular weight of 412.45 g/mol, XLogP of 2.42, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopropyl 4-[5-[6-methanimidoyl-5-(oxetan-3-ylamino)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]piperidine-1-carboxylate is sourced from PubChem (CID 162304189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).