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

C16H25N5O6S — CID 158927534

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

[(2S,5R)-2-[5-[2-(4-methylpiperidin-1-yl)ethyl]-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 158927534) has the molecular formula C16H25N5O6S and a molecular weight of 415.47 g/mol. Its IUPAC name is [(2S,5R)-2-[5-[2-(4-methylpiperidin-1-yl)ethyl]-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: [(2S,5R)-2-[5-[2-(4-methylpiperidin-1-yl)ethyl]-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
• PubChem CID: 158927534
• Molecular Formula: C16H25N5O6S
• Molecular Weight: 415.47 g/mol
• Exact Mass: 415.15
• IUPAC Name: [(2S,5R)-2-[5-[2-(4-methylpiperidin-1-yl)ethyl]-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
• SMILES: CC1CCN(CCc2nnc([C@@H]3CC[C@@H]4CN3C(=O)N4OS(=O)(=O)O)o2)CC1
• InChI: InChI=1S/C16H25N5O6S/c1-11-4-7-19(8-5-11)9-6-14-17-18-15(26-14)13-3-2-12-10-20(13)16(22)21(12)27-28(23,24)25/h11-13H,2-10H2,1H3,(H,23,24,25)/t12-,13+/m1/s1
• InChIKey: VYIOBCXKJOENGC-OLZOCXBDSA-N
• XLogP: 1.02
• TPSA: 129.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.47
LogP ≤ 5	1.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2S,5R)-2-[5-[2-(4-methylpiperidin-1-yl)ethyl]-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 158927534) is [(2S,5R)-2-[5-[2-(4-methylpiperidin-1-yl)ethyl]-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

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

The canonical SMILES for [(2S,5R)-2-[5-[2-(4-methylpiperidin-1-yl)ethyl]-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is CC1CCN(CCc2nnc([C@@H]3CC[C@@H]4CN3C(=O)N4OS(=O)(=O)O)o2)CC1.

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

The InChIKey is VYIOBCXKJOENGC-OLZOCXBDSA-N. The full InChI is InChI=1S/C16H25N5O6S/c1-11-4-7-19(8-5-11)9-6-14-17-18-15(26-14)13-3-2-12-10-20(13)16(22)21(12)27-28(23,24)25/h11-13H,2-10H2,1H3,(H,23,24,25)/t12-,13+/m1/s1.

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

[(2S,5R)-2-[5-[2-(4-methylpiperidin-1-yl)ethyl]-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 415.47 g/mol, XLogP of 1.02, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,5R)-2-[5-[2-(4-methylpiperidin-1-yl)ethyl]-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 158927534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).