5-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,2,4-thiadiazole

C7H10N4S — CID 15813437

IUPAC5-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,2,4-thiadiazole
SMILESc1nsc(N2C[C@@H]3C[C@H]2CN3)n1
InChIInChI=1S/C7H10N4S/c1-5-3-11(6(1)2-8-5)7-9-4-10-12-7/h4-6,8H,1-3H2/t5-,6-/m0/s1
InChIKeyXFMFPSKKIZDHFB-WDSKDSINSA-N
MW182.25 g/mol
LogP0.09
Rot. Bonds1

About 5-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,2,4-thiadiazole

5-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,2,4-thiadiazole (PubChem CID 15813437) has the molecular formula C7H10N4S and a molecular weight of 182.25 g/mol. Its IUPAC name is 5-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,2,4-thiadiazole
PubChem CID15813437
Molecular FormulaC7H10N4S
Molecular Weight182.25 g/mol
Exact Mass182.06
IUPAC Name5-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,2,4-thiadiazole
SMILESc1nsc(N2C[C@@H]3C[C@H]2CN3)n1
InChIInChI=1S/C7H10N4S/c1-5-3-11(6(1)2-8-5)7-9-4-10-12-7/h4-6,8H,1-3H2/t5-,6-/m0/s1
InChIKeyXFMFPSKKIZDHFB-WDSKDSINSA-N
XLogP0.09
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.25
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,2,4-thiadiazole?
The IUPAC name of 5-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,2,4-thiadiazole (CID 15813437) is 5-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,2,4-thiadiazole.
What is the SMILES notation for 5-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,2,4-thiadiazole?
The canonical SMILES for 5-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,2,4-thiadiazole is c1nsc(N2C[C@@H]3C[C@H]2CN3)n1.
What is the InChIKey of 5-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,2,4-thiadiazole?
The InChIKey is XFMFPSKKIZDHFB-WDSKDSINSA-N. The full InChI is InChI=1S/C7H10N4S/c1-5-3-11(6(1)2-8-5)7-9-4-10-12-7/h4-6,8H,1-3H2/t5-,6-/m0/s1.
What are the key properties of 5-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,2,4-thiadiazole?
5-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,2,4-thiadiazole has a molecular weight of 182.25 g/mol, XLogP of 0.09, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,2,4-thiadiazole is sourced from PubChem (CID 15813437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).