3-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one

C17H21N3O3S — CID 4258591

IUPAC3-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
SMILESCCOc1ccc(-c2nnc(SCCC(=O)N3CCCC3)o2)cc1
InChIInChI=1S/C17H21N3O3S/c1-2-22-14-7-5-13(6-8-14)16-18-19-17(23-16)24-12-9-15(21)20-10-3-4-11-20/h5-8H,2-4,9-12H2,1H3
InChIKeyWDBDJYCNPJDDOQ-UHFFFAOYSA-N
MW347.44 g/mol
LogP3.24
Rot. Bonds7

About 3-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one

3-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 4258591) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is 3-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name3-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
PubChem CID4258591
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Name3-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
SMILESCCOc1ccc(-c2nnc(SCCC(=O)N3CCCC3)o2)cc1
InChIInChI=1S/C17H21N3O3S/c1-2-22-14-7-5-13(6-8-14)16-18-19-17(23-16)24-12-9-15(21)20-10-3-4-11-20/h5-8H,2-4,9-12H2,1H3
InChIKeyWDBDJYCNPJDDOQ-UHFFFAOYSA-N
XLogP3.24
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one with MolForge

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Related Compounds

2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone
CID 3554440
4-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid
CID 139568659
1-(azepan-1-yl)-3-[(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propan-1-one
CID 3707481
2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 654962
1-(azepan-1-yl)-3-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
CID 851250
1-[2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]imidazolidin-2-one
CID 7661135
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 861518
N-(cyclohexylcarbamoyl)-2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7533559
1-[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 46552672
2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 859932
2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(ethylcarbamoyl)acetamide
CID 7533565
1-(3,4-dihydroxyphenyl)-2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 7533606

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 3-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one (CID 4258591) is 3-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 3-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 3-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one is CCOc1ccc(-c2nnc(SCCC(=O)N3CCCC3)o2)cc1.
What is the InChIKey of 3-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is WDBDJYCNPJDDOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-2-22-14-7-5-13(6-8-14)16-18-19-17(23-16)24-12-9-15(21)20-10-3-4-11-20/h5-8H,2-4,9-12H2,1H3.
What are the key properties of 3-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one?
3-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 347.44 g/mol, XLogP of 3.24, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 4258591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).