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

C8H12N4S — CID 67783429

IUPAC5-[(4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,2,4-thiadiazole
SMILESCN1CC2C[C@H]1CN2c1ncns1
InChIInChI=1S/C8H12N4S/c1-11-3-7-2-6(11)4-12(7)8-9-5-10-13-8/h5-7H,2-4H2,1H3/t6-,7?/m0/s1
InChIKeyXFOOXKCQMWXJLZ-PKPIPKONSA-N
MW196.28 g/mol
LogP0.43
Rot. Bonds1

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

5-[(4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,2,4-thiadiazole (PubChem CID 67783429) has the molecular formula C8H12N4S and a molecular weight of 196.28 g/mol. Its IUPAC name is 5-[(4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-[(4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,2,4-thiadiazole
PubChem CID67783429
Molecular FormulaC8H12N4S
Molecular Weight196.28 g/mol
Exact Mass196.08
IUPAC Name5-[(4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,2,4-thiadiazole
SMILESCN1CC2C[C@H]1CN2c1ncns1
InChIInChI=1S/C8H12N4S/c1-11-3-7-2-6(11)4-12(7)8-9-5-10-13-8/h5-7H,2-4H2,1H3/t6-,7?/m0/s1
InChIKeyXFOOXKCQMWXJLZ-PKPIPKONSA-N
XLogP0.43
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.28
LogP ≤ 50.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,2,4-thiadiazole?
The IUPAC name of 5-[(4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,2,4-thiadiazole (CID 67783429) is 5-[(4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,2,4-thiadiazole.
What is the SMILES notation for 5-[(4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,2,4-thiadiazole?
The canonical SMILES for 5-[(4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,2,4-thiadiazole is CN1CC2C[C@H]1CN2c1ncns1.
What is the InChIKey of 5-[(4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,2,4-thiadiazole?
The InChIKey is XFOOXKCQMWXJLZ-PKPIPKONSA-N. The full InChI is InChI=1S/C8H12N4S/c1-11-3-7-2-6(11)4-12(7)8-9-5-10-13-8/h5-7H,2-4H2,1H3/t6-,7?/m0/s1.
What are the key properties of 5-[(4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,2,4-thiadiazole?
5-[(4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,2,4-thiadiazole has a molecular weight of 196.28 g/mol, XLogP of 0.43, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,2,4-thiadiazole is sourced from PubChem (CID 67783429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).