bis[3-[3-(1,3-oxazol-2-ylcarbamoyl)pyrazol-1-yl]-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate

C26H22N12O10S — CID 139329380

IUPACbis[3-[3-(1,3-oxazol-2-ylcarbamoyl)pyrazol-1-yl]-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate
SMILESO=C(Nc1ncco1)c1ccn(C2=CC3CN(C2)C(=O)N3OS(=O)(=O)ON2C(=O)N3CC(n4ccc(C(=O)Nc5ncco5)n4)=CC2C3)n1
InChIInChI=1S/C26H22N12O10S/c39-21(29-23-27-3-7-45-23)19-1-5-35(31-19)15-9-17-13-33(11-15)25(41)37(17)47-49(43,44)48-38-18-10-16(12-34(14-18)26(38)42)36-6-2-20(32-36)22(40)30-24-28-4-8-46-24/h1-10,17-18H,11-14H2,(H,27,29,39)(H,28,30,40)
InChIKeySKJXBISCYXGAIG-UHFFFAOYSA-N
MW694.60 g/mol
LogP0.29
Rot. Bonds10

About bis[3-[3-(1,3-oxazol-2-ylcarbamoyl)pyrazol-1-yl]-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate

bis[3-[3-(1,3-oxazol-2-ylcarbamoyl)pyrazol-1-yl]-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate (PubChem CID 139329380) has the molecular formula C26H22N12O10S and a molecular weight of 694.60 g/mol. Its IUPAC name is bis[3-[3-(1,3-oxazol-2-ylcarbamoyl)pyrazol-1-yl]-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate.

Molecular Properties

Compound Namebis[3-[3-(1,3-oxazol-2-ylcarbamoyl)pyrazol-1-yl]-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate
PubChem CID139329380
Molecular FormulaC26H22N12O10S
Molecular Weight694.60 g/mol
Exact Mass694.13
IUPAC Namebis[3-[3-(1,3-oxazol-2-ylcarbamoyl)pyrazol-1-yl]-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate
SMILESO=C(Nc1ncco1)c1ccn(C2=CC3CN(C2)C(=O)N3OS(=O)(=O)ON2C(=O)N3CC(n4ccc(C(=O)Nc5ncco5)n4)=CC2C3)n1
InChIInChI=1S/C26H22N12O10S/c39-21(29-23-27-3-7-45-23)19-1-5-35(31-19)15-9-17-13-33(11-15)25(41)37(17)47-49(43,44)48-38-18-10-16(12-34(14-18)26(38)42)36-6-2-20(32-36)22(40)30-24-28-4-8-46-24/h1-10,17-18H,11-14H2,(H,27,29,39)(H,28,30,40)
InChIKeySKJXBISCYXGAIG-UHFFFAOYSA-N
XLogP0.29
TPSA245.60 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.60
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

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Frequently Asked Questions

What is the IUPAC name of bis[3-[3-(1,3-oxazol-2-ylcarbamoyl)pyrazol-1-yl]-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate?
The IUPAC name of bis[3-[3-(1,3-oxazol-2-ylcarbamoyl)pyrazol-1-yl]-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate (CID 139329380) is bis[3-[3-(1,3-oxazol-2-ylcarbamoyl)pyrazol-1-yl]-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate.
What is the SMILES notation for bis[3-[3-(1,3-oxazol-2-ylcarbamoyl)pyrazol-1-yl]-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate?
The canonical SMILES for bis[3-[3-(1,3-oxazol-2-ylcarbamoyl)pyrazol-1-yl]-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate is O=C(Nc1ncco1)c1ccn(C2=CC3CN(C2)C(=O)N3OS(=O)(=O)ON2C(=O)N3CC(n4ccc(C(=O)Nc5ncco5)n4)=CC2C3)n1.
What is the InChIKey of bis[3-[3-(1,3-oxazol-2-ylcarbamoyl)pyrazol-1-yl]-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate?
The InChIKey is SKJXBISCYXGAIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N12O10S/c39-21(29-23-27-3-7-45-23)19-1-5-35(31-19)15-9-17-13-33(11-15)25(41)37(17)47-49(43,44)48-38-18-10-16(12-34(14-18)26(38)42)36-6-2-20(32-36)22(40)30-24-28-4-8-46-24/h1-10,17-18H,11-14H2,(H,27,29,39)(H,28,30,40).
What are the key properties of bis[3-[3-(1,3-oxazol-2-ylcarbamoyl)pyrazol-1-yl]-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate?
bis[3-[3-(1,3-oxazol-2-ylcarbamoyl)pyrazol-1-yl]-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate has a molecular weight of 694.60 g/mol, XLogP of 0.29, 10 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-[3-(1,3-oxazol-2-ylcarbamoyl)pyrazol-1-yl]-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate is sourced from PubChem (CID 139329380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).