2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-ethoxyphenyl)propanamide

C21H23N3O3S — CID 84976153

IUPAC2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-ethoxyphenyl)propanamide
SMILESCCOc1ccc(NC(=O)C(C)Sc2nnc(-c3cc(C)cc(C)c3)o2)cc1
InChIInChI=1S/C21H23N3O3S/c1-5-26-18-8-6-17(7-9-18)22-19(25)15(4)28-21-24-23-20(27-21)16-11-13(2)10-14(3)12-16/h6-12,15H,5H2,1-4H3,(H,22,25)
InChIKeyLAWWUEFTANDADE-UHFFFAOYSA-N
MW397.50 g/mol
LogP4.87
Rot. Bonds7

About 2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-ethoxyphenyl)propanamide

2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-ethoxyphenyl)propanamide (PubChem CID 84976153) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is 2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-ethoxyphenyl)propanamide.

Molecular Properties

Compound Name2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-ethoxyphenyl)propanamide
PubChem CID84976153
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC Name2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-ethoxyphenyl)propanamide
SMILESCCOc1ccc(NC(=O)C(C)Sc2nnc(-c3cc(C)cc(C)c3)o2)cc1
InChIInChI=1S/C21H23N3O3S/c1-5-26-18-8-6-17(7-9-18)22-19(25)15(4)28-21-24-23-20(27-21)16-11-13(2)10-14(3)12-16/h6-12,15H,5H2,1-4H3,(H,22,25)
InChIKeyLAWWUEFTANDADE-UHFFFAOYSA-N
XLogP4.87
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-(4-cyanophenyl)-2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 7533686
(2R)-2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-naphthalen-2-ylpropanamide
CID 9406673
(2R)-N-(4-acetylphenyl)-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 7801702
(2R)-2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 8996075
(2S)-2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 8996072
(2R)-N-(2,6-dimethylphenyl)-2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 8996041
(2S)-N-(4-ethylphenyl)-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 7417155
(2R)-N-(3-acetylphenyl)-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 7801706
(2R)-N-(4-acetamidophenyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 7815978
(2S)-2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
CID 7661117
(2R)-N-(4-chlorophenyl)-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 7826483
(2S)-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-propan-2-ylphenyl)propanamide
CID 7826440

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-ethoxyphenyl)propanamide?
The IUPAC name of 2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-ethoxyphenyl)propanamide (CID 84976153) is 2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-ethoxyphenyl)propanamide.
What is the SMILES notation for 2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-ethoxyphenyl)propanamide?
The canonical SMILES for 2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-ethoxyphenyl)propanamide is CCOc1ccc(NC(=O)C(C)Sc2nnc(-c3cc(C)cc(C)c3)o2)cc1.
What is the InChIKey of 2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-ethoxyphenyl)propanamide?
The InChIKey is LAWWUEFTANDADE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-5-26-18-8-6-17(7-9-18)22-19(25)15(4)28-21-24-23-20(27-21)16-11-13(2)10-14(3)12-16/h6-12,15H,5H2,1-4H3,(H,22,25).
What are the key properties of 2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-ethoxyphenyl)propanamide?
2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-ethoxyphenyl)propanamide has a molecular weight of 397.50 g/mol, XLogP of 4.87, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-ethoxyphenyl)propanamide is sourced from PubChem (CID 84976153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).