5-(5-bromo-1,3,4-thiadiazol-2-yl)-2-oxa-5-azabicyclo[2.2.1]heptane

C7H8BrN3OS — CID 130660302

IUPAC5-(5-bromo-1,3,4-thiadiazol-2-yl)-2-oxa-5-azabicyclo[2.2.1]heptane
SMILESBrc1nnc(N2CC3CC2CO3)s1
InChIInChI=1S/C7H8BrN3OS/c8-6-9-10-7(13-6)11-2-5-1-4(11)3-12-5/h4-5H,1-3H2
InChIKeyVDWBDXDARORXBO-UHFFFAOYSA-N
MW262.13 g/mol
LogP1.28
Rot. Bonds1

About 5-(5-bromo-1,3,4-thiadiazol-2-yl)-2-oxa-5-azabicyclo[2.2.1]heptane

5-(5-bromo-1,3,4-thiadiazol-2-yl)-2-oxa-5-azabicyclo[2.2.1]heptane (PubChem CID 130660302) has the molecular formula C7H8BrN3OS and a molecular weight of 262.13 g/mol. Its IUPAC name is 5-(5-bromo-1,3,4-thiadiazol-2-yl)-2-oxa-5-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name5-(5-bromo-1,3,4-thiadiazol-2-yl)-2-oxa-5-azabicyclo[2.2.1]heptane
PubChem CID130660302
Molecular FormulaC7H8BrN3OS
Molecular Weight262.13 g/mol
Exact Mass260.96
IUPAC Name5-(5-bromo-1,3,4-thiadiazol-2-yl)-2-oxa-5-azabicyclo[2.2.1]heptane
SMILESBrc1nnc(N2CC3CC2CO3)s1
InChIInChI=1S/C7H8BrN3OS/c8-6-9-10-7(13-6)11-2-5-1-4(11)3-12-5/h4-5H,1-3H2
InChIKeyVDWBDXDARORXBO-UHFFFAOYSA-N
XLogP1.28
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.13
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(5-bromo-1,3,4-thiadiazol-2-yl)-2-oxa-5-azabicyclo[2.2.1]heptane?
The IUPAC name of 5-(5-bromo-1,3,4-thiadiazol-2-yl)-2-oxa-5-azabicyclo[2.2.1]heptane (CID 130660302) is 5-(5-bromo-1,3,4-thiadiazol-2-yl)-2-oxa-5-azabicyclo[2.2.1]heptane.
What is the SMILES notation for 5-(5-bromo-1,3,4-thiadiazol-2-yl)-2-oxa-5-azabicyclo[2.2.1]heptane?
The canonical SMILES for 5-(5-bromo-1,3,4-thiadiazol-2-yl)-2-oxa-5-azabicyclo[2.2.1]heptane is Brc1nnc(N2CC3CC2CO3)s1.
What is the InChIKey of 5-(5-bromo-1,3,4-thiadiazol-2-yl)-2-oxa-5-azabicyclo[2.2.1]heptane?
The InChIKey is VDWBDXDARORXBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BrN3OS/c8-6-9-10-7(13-6)11-2-5-1-4(11)3-12-5/h4-5H,1-3H2.
What are the key properties of 5-(5-bromo-1,3,4-thiadiazol-2-yl)-2-oxa-5-azabicyclo[2.2.1]heptane?
5-(5-bromo-1,3,4-thiadiazol-2-yl)-2-oxa-5-azabicyclo[2.2.1]heptane has a molecular weight of 262.13 g/mol, XLogP of 1.28, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-bromo-1,3,4-thiadiazol-2-yl)-2-oxa-5-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 130660302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).