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

C21H23N3O3S — CID 8995906

IUPAC(2S)-2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-phenylethyl)propanamide
SMILESCCOc1ccc(-c2nnc(S[C@@H](C)C(=O)NCCc3ccccc3)o2)cc1
InChIInChI=1S/C21H23N3O3S/c1-3-26-18-11-9-17(10-12-18)20-23-24-21(27-20)28-15(2)19(25)22-14-13-16-7-5-4-6-8-16/h4-12,15H,3,13-14H2,1-2H3,(H,22,25)/t15-/m0/s1
InChIKeyXSGIXPQVJIVMGR-HNNXBMFYSA-N
MW397.50 g/mol
LogP3.97
Rot. Bonds9

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

(2S)-2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-phenylethyl)propanamide (PubChem CID 8995906) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is (2S)-2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-phenylethyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-phenylethyl)propanamide
PubChem CID8995906
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC Name(2S)-2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-phenylethyl)propanamide
SMILESCCOc1ccc(-c2nnc(S[C@@H](C)C(=O)NCCc3ccccc3)o2)cc1
InChIInChI=1S/C21H23N3O3S/c1-3-26-18-11-9-17(10-12-18)20-23-24-21(27-20)28-15(2)19(25)22-14-13-16-7-5-4-6-8-16/h4-12,15H,3,13-14H2,1-2H3,(H,22,25)/t15-/m0/s1
InChIKeyXSGIXPQVJIVMGR-HNNXBMFYSA-N
XLogP3.97
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 7661062
2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-propylpropanamide
CID 47119494
(2S)-2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
CID 7661117
(2R)-2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-naphthalen-2-ylpropanamide
CID 9406673
(2R)-N-(2,6-dimethylphenyl)-2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 8996041
(2R)-1-(4-ethoxyphenyl)-2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
CID 7661137
(2R)-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-phenylethyl)propanamide
CID 8889736
(2S)-2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N,N-dimethylpropanamide
CID 8913926
(2R)-2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 8996075
(2S)-N-(4-cyanophenyl)-2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 7533686
(2S)-2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 8996072
ethyl (2S)-2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-2-phenylacetate
CID 7661122

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-phenylethyl)propanamide?
The IUPAC name of (2S)-2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-phenylethyl)propanamide (CID 8995906) is (2S)-2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-phenylethyl)propanamide.
What is the SMILES notation for (2S)-2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-phenylethyl)propanamide?
The canonical SMILES for (2S)-2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-phenylethyl)propanamide is CCOc1ccc(-c2nnc(S[C@@H](C)C(=O)NCCc3ccccc3)o2)cc1.
What is the InChIKey of (2S)-2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-phenylethyl)propanamide?
The InChIKey is XSGIXPQVJIVMGR-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-3-26-18-11-9-17(10-12-18)20-23-24-21(27-20)28-15(2)19(25)22-14-13-16-7-5-4-6-8-16/h4-12,15H,3,13-14H2,1-2H3,(H,22,25)/t15-/m0/s1.
What are the key properties of (2S)-2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-phenylethyl)propanamide?
(2S)-2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-phenylethyl)propanamide has a molecular weight of 397.50 g/mol, XLogP of 3.97, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-phenylethyl)propanamide is sourced from PubChem (CID 8995906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).