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

C14H20N2O2S — CID 57237254

IUPAC3-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]oxy]-4-(2-cyclopropylethoxy)-1,2,5-thiadiazole
SMILESC(CC1CC1)Oc1nsnc1O[C@@H]1C[C@H]2CC[C@@H]1C2
InChIInChI=1S/C14H20N2O2S/c1-2-9(1)5-6-17-13-14(16-19-15-13)18-12-8-10-3-4-11(12)7-10/h9-12H,1-8H2/t10-,11+,12+/m0/s1
InChIKeyFDKLDININMKHFU-QJPTWQEYSA-N
MW280.39 g/mol
LogP3.28
Rot. Bonds6

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

3-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]oxy]-4-(2-cyclopropylethoxy)-1,2,5-thiadiazole (PubChem CID 57237254) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is 3-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]oxy]-4-(2-cyclopropylethoxy)-1,2,5-thiadiazole.

Molecular Properties

Compound Name3-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]oxy]-4-(2-cyclopropylethoxy)-1,2,5-thiadiazole
PubChem CID57237254
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC Name3-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]oxy]-4-(2-cyclopropylethoxy)-1,2,5-thiadiazole
SMILESC(CC1CC1)Oc1nsnc1O[C@@H]1C[C@H]2CC[C@@H]1C2
InChIInChI=1S/C14H20N2O2S/c1-2-9(1)5-6-17-13-14(16-19-15-13)18-12-8-10-3-4-11(12)7-10/h9-12H,1-8H2/t10-,11+,12+/m0/s1
InChIKeyFDKLDININMKHFU-QJPTWQEYSA-N
XLogP3.28
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
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-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]oxy]-4-(2-cyclopropylethoxy)-1,2,5-thiadiazole?
The IUPAC name of 3-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]oxy]-4-(2-cyclopropylethoxy)-1,2,5-thiadiazole (CID 57237254) is 3-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]oxy]-4-(2-cyclopropylethoxy)-1,2,5-thiadiazole.
What is the SMILES notation for 3-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]oxy]-4-(2-cyclopropylethoxy)-1,2,5-thiadiazole?
The canonical SMILES for 3-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]oxy]-4-(2-cyclopropylethoxy)-1,2,5-thiadiazole is C(CC1CC1)Oc1nsnc1O[C@@H]1C[C@H]2CC[C@@H]1C2.
What is the InChIKey of 3-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]oxy]-4-(2-cyclopropylethoxy)-1,2,5-thiadiazole?
The InChIKey is FDKLDININMKHFU-QJPTWQEYSA-N. The full InChI is InChI=1S/C14H20N2O2S/c1-2-9(1)5-6-17-13-14(16-19-15-13)18-12-8-10-3-4-11(12)7-10/h9-12H,1-8H2/t10-,11+,12+/m0/s1.
What are the key properties of 3-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]oxy]-4-(2-cyclopropylethoxy)-1,2,5-thiadiazole?
3-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]oxy]-4-(2-cyclopropylethoxy)-1,2,5-thiadiazole has a molecular weight of 280.39 g/mol, XLogP of 3.28, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]oxy]-4-(2-cyclopropylethoxy)-1,2,5-thiadiazole is sourced from PubChem (CID 57237254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).