(3R,5R)-3-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-5-methyloxolan-2-one

C14H12N2O5S — CID 40972772

IUPAC(3R,5R)-3-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-5-methyloxolan-2-one
SMILESC[C@@H]1C[C@@H](Sc2nnc(-c3ccc4c(c3)OCO4)o2)C(=O)O1
InChIInChI=1S/C14H12N2O5S/c1-7-4-11(13(17)20-7)22-14-16-15-12(21-14)8-2-3-9-10(5-8)19-6-18-9/h2-3,5,7,11H,4,6H2,1H3/t7-,11-/m1/s1
InChIKeyLMLDQOYYZGEETJ-RDDDGLTNSA-N
MW320.33 g/mol
LogP2.26
Rot. Bonds3

About (3R,5R)-3-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-5-methyloxolan-2-one

(3R,5R)-3-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-5-methyloxolan-2-one (PubChem CID 40972772) has the molecular formula C14H12N2O5S and a molecular weight of 320.33 g/mol. Its IUPAC name is (3R,5R)-3-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-5-methyloxolan-2-one.

Molecular Properties

Compound Name(3R,5R)-3-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-5-methyloxolan-2-one
PubChem CID40972772
Molecular FormulaC14H12N2O5S
Molecular Weight320.33 g/mol
Exact Mass320.05
IUPAC Name(3R,5R)-3-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-5-methyloxolan-2-one
SMILESC[C@@H]1C[C@@H](Sc2nnc(-c3ccc4c(c3)OCO4)o2)C(=O)O1
InChIInChI=1S/C14H12N2O5S/c1-7-4-11(13(17)20-7)22-14-16-15-12(21-14)8-2-3-9-10(5-8)19-6-18-9/h2-3,5,7,11H,4,6H2,1H3/t7-,11-/m1/s1
InChIKeyLMLDQOYYZGEETJ-RDDDGLTNSA-N
XLogP2.26
TPSA83.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.33
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(3R,5R)-5-methyl-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]oxolan-2-one
CID 40973258
(3S,5S)-3-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-5-methyloxolan-2-one
CID 40719367
(2S)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propan-1-one
CID 25415001
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethanone
CID 7458019
4-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-1-methylpyridin-2-one
CID 47059089
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone
CID 2089178
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 2699865
N'-acetyl-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetohydrazide
CID 9361749
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-cyclopropylacetamide
CID 2595432
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 2696256
methyl (2R)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate
CID 9361963
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-cyclopentylpropanamide
CID 17390700

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-3-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-5-methyloxolan-2-one?
The IUPAC name of (3R,5R)-3-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-5-methyloxolan-2-one (CID 40972772) is (3R,5R)-3-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-5-methyloxolan-2-one.
What is the SMILES notation for (3R,5R)-3-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-5-methyloxolan-2-one?
The canonical SMILES for (3R,5R)-3-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-5-methyloxolan-2-one is C[C@@H]1C[C@@H](Sc2nnc(-c3ccc4c(c3)OCO4)o2)C(=O)O1.
What is the InChIKey of (3R,5R)-3-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-5-methyloxolan-2-one?
The InChIKey is LMLDQOYYZGEETJ-RDDDGLTNSA-N. The full InChI is InChI=1S/C14H12N2O5S/c1-7-4-11(13(17)20-7)22-14-16-15-12(21-14)8-2-3-9-10(5-8)19-6-18-9/h2-3,5,7,11H,4,6H2,1H3/t7-,11-/m1/s1.
What are the key properties of (3R,5R)-3-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-5-methyloxolan-2-one?
(3R,5R)-3-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-5-methyloxolan-2-one has a molecular weight of 320.33 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-3-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-5-methyloxolan-2-one is sourced from PubChem (CID 40972772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).