methyl (2S)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate

C14H16N2O5S — CID 7683539

IUPACmethyl (2S)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate
SMILESCOC(=O)[C@H](C)Sc1nnc(-c2cc(OC)cc(OC)c2)o1
InChIInChI=1S/C14H16N2O5S/c1-8(13(17)20-4)22-14-16-15-12(21-14)9-5-10(18-2)7-11(6-9)19-3/h5-8H,1-4H3/t8-/m0/s1
InChIKeyWHWKSDRJGSQLJT-QMMMGPOBSA-N
MW324.36 g/mol
LogP2.41
Rot. Bonds6

About methyl (2S)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate

methyl (2S)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate (PubChem CID 7683539) has the molecular formula C14H16N2O5S and a molecular weight of 324.36 g/mol. Its IUPAC name is methyl (2S)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate
PubChem CID7683539
Molecular FormulaC14H16N2O5S
Molecular Weight324.36 g/mol
Exact Mass324.08
IUPAC Namemethyl (2S)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate
SMILESCOC(=O)[C@H](C)Sc1nnc(-c2cc(OC)cc(OC)c2)o1
InChIInChI=1S/C14H16N2O5S/c1-8(13(17)20-4)22-14-16-15-12(21-14)9-5-10(18-2)7-11(6-9)19-3/h5-8H,1-4H3/t8-/m0/s1
InChIKeyWHWKSDRJGSQLJT-QMMMGPOBSA-N
XLogP2.41
TPSA83.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N-carbamoyl-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 4804901
(2R)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-piperidin-1-ylpropan-1-one
CID 7683478
(2R)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-morpholin-4-ylpropan-1-one
CID 42443716
1-(4-tert-butylphenyl)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
CID 42981632
(2R)-N-(1-cyanocyclohexyl)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 7683520
(2R)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1R,2S)-2-methylcyclohexyl]propanamide
CID 7683508
(2R)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one
CID 7418506
(2S)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 8935262
(2S)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 7683516
methyl (2R)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate
CID 9361963
N-(3,5-dimethoxyphenyl)-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propanamide
CID 16541787
(2S)-N-benzyl-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylpropanamide
CID 7418461

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate?
The IUPAC name of methyl (2S)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate (CID 7683539) is methyl (2S)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate.
What is the SMILES notation for methyl (2S)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate?
The canonical SMILES for methyl (2S)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate is COC(=O)[C@H](C)Sc1nnc(-c2cc(OC)cc(OC)c2)o1.
What is the InChIKey of methyl (2S)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate?
The InChIKey is WHWKSDRJGSQLJT-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H16N2O5S/c1-8(13(17)20-4)22-14-16-15-12(21-14)9-5-10(18-2)7-11(6-9)19-3/h5-8H,1-4H3/t8-/m0/s1.
What are the key properties of methyl (2S)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate?
methyl (2S)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate has a molecular weight of 324.36 g/mol, XLogP of 2.41, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate is sourced from PubChem (CID 7683539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).