3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-(cyclobutylmethoxy)-1,2,5-thiadiazole

C14H20N2O2S — CID 56987614

IUPAC3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-(cyclobutylmethoxy)-1,2,5-thiadiazole
SMILESC1CC(COc2nsnc2O[C@H]2C[C@@H]3CC[C@H]2C3)C1
InChIInChI=1S/C14H20N2O2S/c1-2-9(3-1)8-17-13-14(16-19-15-13)18-12-7-10-4-5-11(12)6-10/h9-12H,1-8H2/t10-,11+,12+/m1/s1
InChIKeyFIYGMGKKVUGGLO-WOPDTQHZSA-N
MW280.39 g/mol
LogP3.28
Rot. Bonds5

About 3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-(cyclobutylmethoxy)-1,2,5-thiadiazole

3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-(cyclobutylmethoxy)-1,2,5-thiadiazole (PubChem CID 56987614) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is 3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-(cyclobutylmethoxy)-1,2,5-thiadiazole.

Molecular Properties

Compound Name3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-(cyclobutylmethoxy)-1,2,5-thiadiazole
PubChem CID56987614
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC Name3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-(cyclobutylmethoxy)-1,2,5-thiadiazole
SMILESC1CC(COc2nsnc2O[C@H]2C[C@@H]3CC[C@H]2C3)C1
InChIInChI=1S/C14H20N2O2S/c1-2-9(3-1)8-17-13-14(16-19-15-13)18-12-7-10-4-5-11(12)6-10/h9-12H,1-8H2/t10-,11+,12+/m1/s1
InChIKeyFIYGMGKKVUGGLO-WOPDTQHZSA-N
XLogP3.28
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-(cyclobutylmethoxy)-1,2,5-thiadiazole?
The IUPAC name of 3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-(cyclobutylmethoxy)-1,2,5-thiadiazole (CID 56987614) is 3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-(cyclobutylmethoxy)-1,2,5-thiadiazole.
What is the SMILES notation for 3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-(cyclobutylmethoxy)-1,2,5-thiadiazole?
The canonical SMILES for 3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-(cyclobutylmethoxy)-1,2,5-thiadiazole is C1CC(COc2nsnc2O[C@H]2C[C@@H]3CC[C@H]2C3)C1.
What is the InChIKey of 3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-(cyclobutylmethoxy)-1,2,5-thiadiazole?
The InChIKey is FIYGMGKKVUGGLO-WOPDTQHZSA-N. The full InChI is InChI=1S/C14H20N2O2S/c1-2-9(3-1)8-17-13-14(16-19-15-13)18-12-7-10-4-5-11(12)6-10/h9-12H,1-8H2/t10-,11+,12+/m1/s1.
What are the key properties of 3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-(cyclobutylmethoxy)-1,2,5-thiadiazole?
3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-(cyclobutylmethoxy)-1,2,5-thiadiazole has a molecular weight of 280.39 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-(cyclobutylmethoxy)-1,2,5-thiadiazole is sourced from PubChem (CID 56987614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).