[(2S,5R)-2-[5-(7-azaspiro[3.5]nonan-2-yl)-1,3,4-thiadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

C16H23N5O5S2 — CID 71761003

About [(2S,5R)-2-[5-(7-azaspiro[3.5]nonan-2-yl)-1,3,4-thiadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

[(2S,5R)-2-[5-(7-azaspiro[3.5]nonan-2-yl)-1,3,4-thiadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 71761003) has the molecular formula C16H23N5O5S2 and a molecular weight of 429.52 g/mol. Its IUPAC name is [(2S,5R)-2-[5-(7-azaspiro[3.5]nonan-2-yl)-1,3,4-thiadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: [(2S,5R)-2-[5-(7-azaspiro[3.5]nonan-2-yl)-1,3,4-thiadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
• PubChem CID: 71761003
• Molecular Formula: C16H23N5O5S2
• Molecular Weight: 429.52 g/mol
• Exact Mass: 429.11
• IUPAC Name: [(2S,5R)-2-[5-(7-azaspiro[3.5]nonan-2-yl)-1,3,4-thiadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
• SMILES: O=C1N2C[C@@H](CC[C@H]2c2nnc(C3CC4(CCNCC4)C3)s2)N1OS(=O)(=O)O
• InChI: InChI=1S/C16H23N5O5S2/c22-15-20-9-11(21(15)26-28(23,24)25)1-2-12(20)14-19-18-13(27-14)10-7-16(8-10)3-5-17-6-4-16/h10-12,17H,1-9H2,(H,23,24,25)/t11-,12+/m1/s1
• InChIKey: IGIUCARKFAAGKS-NEPJUHHUSA-N
• XLogP: 1.46
• TPSA: 124.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.52
LogP ≤ 5	1.46
H-Bond Donors ≤ 5	2
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-(7-azaspiro[3.5]nonan-2-yl)-1,3,4-thiadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?

The IUPAC name of [(2S,5R)-2-[5-(7-azaspiro[3.5]nonan-2-yl)-1,3,4-thiadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 71761003) is [(2S,5R)-2-[5-(7-azaspiro[3.5]nonan-2-yl)-1,3,4-thiadiazol-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-(7-azaspiro[3.5]nonan-2-yl)-1,3,4-thiadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?

The canonical SMILES for [(2S,5R)-2-[5-(7-azaspiro[3.5]nonan-2-yl)-1,3,4-thiadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is O=C1N2C[C@@H](CC[C@H]2c2nnc(C3CC4(CCNCC4)C3)s2)N1OS(=O)(=O)O.

What is the InChIKey of [(2S,5R)-2-[5-(7-azaspiro[3.5]nonan-2-yl)-1,3,4-thiadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?

The InChIKey is IGIUCARKFAAGKS-NEPJUHHUSA-N. The full InChI is InChI=1S/C16H23N5O5S2/c22-15-20-9-11(21(15)26-28(23,24)25)1-2-12(20)14-19-18-13(27-14)10-7-16(8-10)3-5-17-6-4-16/h10-12,17H,1-9H2,(H,23,24,25)/t11-,12+/m1/s1.

What are the key properties of [(2S,5R)-2-[5-(7-azaspiro[3.5]nonan-2-yl)-1,3,4-thiadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?

[(2S,5R)-2-[5-(7-azaspiro[3.5]nonan-2-yl)-1,3,4-thiadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 429.52 g/mol, XLogP of 1.46, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,5R)-2-[5-(7-azaspiro[3.5]nonan-2-yl)-1,3,4-thiadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 71761003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).