(2S)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-propylphenyl)propan-1-one

C21H20N2O4S — CID 2086626

IUPAC(2S)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-propylphenyl)propan-1-one
SMILESCCCc1ccc(C(=O)[C@H](C)Sc2nnc(-c3ccc4c(c3)OCO4)o2)cc1
InChIInChI=1S/C21H20N2O4S/c1-3-4-14-5-7-15(8-6-14)19(24)13(2)28-21-23-22-20(27-21)16-9-10-17-18(11-16)26-12-25-17/h5-11,13H,3-4,12H2,1-2H3/t13-/m0/s1
InChIKeyXXTOWKBXOAVHDR-ZDUSSCGKSA-N
MW396.47 g/mol
LogP4.78
Rot. Bonds7

About (2S)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-propylphenyl)propan-1-one

(2S)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-propylphenyl)propan-1-one (PubChem CID 2086626) has the molecular formula C21H20N2O4S and a molecular weight of 396.47 g/mol. Its IUPAC name is (2S)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-propylphenyl)propan-1-one.

Molecular Properties

Compound Name(2S)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-propylphenyl)propan-1-one
PubChem CID2086626
Molecular FormulaC21H20N2O4S
Molecular Weight396.47 g/mol
Exact Mass396.11
IUPAC Name(2S)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-propylphenyl)propan-1-one
SMILESCCCc1ccc(C(=O)[C@H](C)Sc2nnc(-c3ccc4c(c3)OCO4)o2)cc1
InChIInChI=1S/C21H20N2O4S/c1-3-4-14-5-7-15(8-6-14)19(24)13(2)28-21-23-22-20(27-21)16-9-10-17-18(11-16)26-12-25-17/h5-11,13H,3-4,12H2,1-2H3/t13-/m0/s1
InChIKeyXXTOWKBXOAVHDR-ZDUSSCGKSA-N
XLogP4.78
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-propylphenyl)ethanone
CID 9361777
methyl (2R)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate
CID 9361963
(2R)-1-(4-ethylphenyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
CID 7816494
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-cyclopentylpropanamide
CID 17390700
(2R)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
CID 7457765
N'-[(2R)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoyl]benzohydrazide
CID 8939831
(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
(2S)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-chlorophenyl)propanamide
CID 2680267
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(furan-2-ylmethyl)propanamide
CID 17417964
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(thiophen-2-ylmethyl)propanamide
CID 17400752
(2R)-1-(4-ethoxyphenyl)-2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
CID 7661137
(2S)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(2S)-2-cyano-3-methylbutan-2-yl]propanamide
CID 9361907

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-propylphenyl)propan-1-one?
The IUPAC name of (2S)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-propylphenyl)propan-1-one (CID 2086626) is (2S)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-propylphenyl)propan-1-one.
What is the SMILES notation for (2S)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-propylphenyl)propan-1-one?
The canonical SMILES for (2S)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-propylphenyl)propan-1-one is CCCc1ccc(C(=O)[C@H](C)Sc2nnc(-c3ccc4c(c3)OCO4)o2)cc1.
What is the InChIKey of (2S)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-propylphenyl)propan-1-one?
The InChIKey is XXTOWKBXOAVHDR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H20N2O4S/c1-3-4-14-5-7-15(8-6-14)19(24)13(2)28-21-23-22-20(27-21)16-9-10-17-18(11-16)26-12-25-17/h5-11,13H,3-4,12H2,1-2H3/t13-/m0/s1.
What are the key properties of (2S)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-propylphenyl)propan-1-one?
(2S)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-propylphenyl)propan-1-one has a molecular weight of 396.47 g/mol, XLogP of 4.78, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-propylphenyl)propan-1-one is sourced from PubChem (CID 2086626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).