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

C9H14N4S — CID 67783639

IUPAC3-methyl-5-[(4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,2,4-thiadiazole
SMILESCc1nsc(N2C[C@@H]3CC2CN3C)n1
InChIInChI=1S/C9H14N4S/c1-6-10-9(14-11-6)13-5-7-3-8(13)4-12(7)2/h7-8H,3-5H2,1-2H3/t7-,8?/m0/s1
InChIKeyGRWDXLDZOVGRLW-JAMMHHFISA-N
MW210.31 g/mol
LogP0.74
Rot. Bonds1

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

3-methyl-5-[(4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,2,4-thiadiazole (PubChem CID 67783639) has the molecular formula C9H14N4S and a molecular weight of 210.31 g/mol. Its IUPAC name is 3-methyl-5-[(4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,2,4-thiadiazole.

Molecular Properties

Compound Name3-methyl-5-[(4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,2,4-thiadiazole
PubChem CID67783639
Molecular FormulaC9H14N4S
Molecular Weight210.31 g/mol
Exact Mass210.09
IUPAC Name3-methyl-5-[(4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,2,4-thiadiazole
SMILESCc1nsc(N2C[C@@H]3CC2CN3C)n1
InChIInChI=1S/C9H14N4S/c1-6-10-9(14-11-6)13-5-7-3-8(13)4-12(7)2/h7-8H,3-5H2,1-2H3/t7-,8?/m0/s1
InChIKeyGRWDXLDZOVGRLW-JAMMHHFISA-N
XLogP0.74
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.31
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[(4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,2,4-thiadiazole?
The IUPAC name of 3-methyl-5-[(4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,2,4-thiadiazole (CID 67783639) is 3-methyl-5-[(4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,2,4-thiadiazole.
What is the SMILES notation for 3-methyl-5-[(4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,2,4-thiadiazole?
The canonical SMILES for 3-methyl-5-[(4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,2,4-thiadiazole is Cc1nsc(N2C[C@@H]3CC2CN3C)n1.
What is the InChIKey of 3-methyl-5-[(4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,2,4-thiadiazole?
The InChIKey is GRWDXLDZOVGRLW-JAMMHHFISA-N. The full InChI is InChI=1S/C9H14N4S/c1-6-10-9(14-11-6)13-5-7-3-8(13)4-12(7)2/h7-8H,3-5H2,1-2H3/t7-,8?/m0/s1.
What are the key properties of 3-methyl-5-[(4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,2,4-thiadiazole?
3-methyl-5-[(4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,2,4-thiadiazole has a molecular weight of 210.31 g/mol, XLogP of 0.74, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[(4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,2,4-thiadiazole is sourced from PubChem (CID 67783639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).