5-[(1S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-methyl-1,2,4-thiadiazole

C8H12N4S — CID 67783853

IUPAC5-[(1S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-methyl-1,2,4-thiadiazole
SMILESCc1nsc(N2CC3C[C@H]2CN3)n1
InChIInChI=1S/C8H12N4S/c1-5-10-8(13-11-5)12-4-6-2-7(12)3-9-6/h6-7,9H,2-4H2,1H3/t6?,7-/m0/s1
InChIKeyBUGAQDNJGPRVSP-MLWJPKLSSA-N
MW196.28 g/mol
LogP0.40
Rot. Bonds1

About 5-[(1S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-methyl-1,2,4-thiadiazole

5-[(1S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-methyl-1,2,4-thiadiazole (PubChem CID 67783853) has the molecular formula C8H12N4S and a molecular weight of 196.28 g/mol. Its IUPAC name is 5-[(1S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-methyl-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-[(1S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-methyl-1,2,4-thiadiazole
PubChem CID67783853
Molecular FormulaC8H12N4S
Molecular Weight196.28 g/mol
Exact Mass196.08
IUPAC Name5-[(1S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-methyl-1,2,4-thiadiazole
SMILESCc1nsc(N2CC3C[C@H]2CN3)n1
InChIInChI=1S/C8H12N4S/c1-5-10-8(13-11-5)12-4-6-2-7(12)3-9-6/h6-7,9H,2-4H2,1H3/t6?,7-/m0/s1
InChIKeyBUGAQDNJGPRVSP-MLWJPKLSSA-N
XLogP0.40
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.28
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-methyl-1,2,4-thiadiazole?
The IUPAC name of 5-[(1S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-methyl-1,2,4-thiadiazole (CID 67783853) is 5-[(1S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-methyl-1,2,4-thiadiazole.
What is the SMILES notation for 5-[(1S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-methyl-1,2,4-thiadiazole?
The canonical SMILES for 5-[(1S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-methyl-1,2,4-thiadiazole is Cc1nsc(N2CC3C[C@H]2CN3)n1.
What is the InChIKey of 5-[(1S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-methyl-1,2,4-thiadiazole?
The InChIKey is BUGAQDNJGPRVSP-MLWJPKLSSA-N. The full InChI is InChI=1S/C8H12N4S/c1-5-10-8(13-11-5)12-4-6-2-7(12)3-9-6/h6-7,9H,2-4H2,1H3/t6?,7-/m0/s1.
What are the key properties of 5-[(1S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-methyl-1,2,4-thiadiazole?
5-[(1S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-methyl-1,2,4-thiadiazole has a molecular weight of 196.28 g/mol, XLogP of 0.40, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-methyl-1,2,4-thiadiazole is sourced from PubChem (CID 67783853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).