[(2S,5R)-7-oxo-2-[5-[(piperidin-4-ylamino)methyl]-1,3,4-oxadiazol-2-yl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

C14H22N6O6S — CID 71760955

About [(2S,5R)-7-oxo-2-[5-[(piperidin-4-ylamino)methyl]-1,3,4-oxadiazol-2-yl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

[(2S,5R)-7-oxo-2-[5-[(piperidin-4-ylamino)methyl]-1,3,4-oxadiazol-2-yl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 71760955) has the molecular formula C14H22N6O6S and a molecular weight of 402.43 g/mol. Its IUPAC name is [(2S,5R)-7-oxo-2-[5-[(piperidin-4-ylamino)methyl]-1,3,4-oxadiazol-2-yl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: [(2S,5R)-7-oxo-2-[5-[(piperidin-4-ylamino)methyl]-1,3,4-oxadiazol-2-yl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
• PubChem CID: 71760955
• Molecular Formula: C14H22N6O6S
• Molecular Weight: 402.43 g/mol
• Exact Mass: 402.13
• IUPAC Name: [(2S,5R)-7-oxo-2-[5-[(piperidin-4-ylamino)methyl]-1,3,4-oxadiazol-2-yl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
• SMILES: O=C1N2C[C@@H](CC[C@H]2c2nnc(CNC3CCNCC3)o2)N1OS(=O)(=O)O
• InChI: InChI=1S/C14H22N6O6S/c21-14-19-8-10(20(14)26-27(22,23)24)1-2-11(19)13-18-17-12(25-13)7-16-9-3-5-15-6-4-9/h9-11,15-16H,1-8H2,(H,22,23,24)/t10-,11+/m1/s1
• InChIKey: WUGQEUKSEXQHNX-MNOVXSKESA-N
• XLogP: -0.41
• TPSA: 150.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.43
LogP ≤ 5	-0.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-7-oxo-2-[5-[(piperidin-4-ylamino)methyl]-1,3,4-oxadiazol-2-yl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?

The IUPAC name of [(2S,5R)-7-oxo-2-[5-[(piperidin-4-ylamino)methyl]-1,3,4-oxadiazol-2-yl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 71760955) is [(2S,5R)-7-oxo-2-[5-[(piperidin-4-ylamino)methyl]-1,3,4-oxadiazol-2-yl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

What is the SMILES notation for [(2S,5R)-7-oxo-2-[5-[(piperidin-4-ylamino)methyl]-1,3,4-oxadiazol-2-yl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?

The canonical SMILES for [(2S,5R)-7-oxo-2-[5-[(piperidin-4-ylamino)methyl]-1,3,4-oxadiazol-2-yl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is O=C1N2C[C@@H](CC[C@H]2c2nnc(CNC3CCNCC3)o2)N1OS(=O)(=O)O.

What is the InChIKey of [(2S,5R)-7-oxo-2-[5-[(piperidin-4-ylamino)methyl]-1,3,4-oxadiazol-2-yl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?

The InChIKey is WUGQEUKSEXQHNX-MNOVXSKESA-N. The full InChI is InChI=1S/C14H22N6O6S/c21-14-19-8-10(20(14)26-27(22,23)24)1-2-11(19)13-18-17-12(25-13)7-16-9-3-5-15-6-4-9/h9-11,15-16H,1-8H2,(H,22,23,24)/t10-,11+/m1/s1.

What are the key properties of [(2S,5R)-7-oxo-2-[5-[(piperidin-4-ylamino)methyl]-1,3,4-oxadiazol-2-yl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?

[(2S,5R)-7-oxo-2-[5-[(piperidin-4-ylamino)methyl]-1,3,4-oxadiazol-2-yl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 402.43 g/mol, XLogP of -0.41, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,5R)-7-oxo-2-[5-[(piperidin-4-ylamino)methyl]-1,3,4-oxadiazol-2-yl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 71760955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).