2-(2-ethoxyethylsulfanyl)-5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole

C17H23N3O4S2 — CID 9406828

IUPAC2-(2-ethoxyethylsulfanyl)-5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole
SMILESCCOCCSc1nnc(-c2cccc(S(=O)(=O)N3CCCCC3)c2)o1
InChIInChI=1S/C17H23N3O4S2/c1-2-23-11-12-25-17-19-18-16(24-17)14-7-6-8-15(13-14)26(21,22)20-9-4-3-5-10-20/h6-8,13H,2-5,9-12H2,1H3
InChIKeyBQQJDCFYQRKUPG-UHFFFAOYSA-N
MW397.52 g/mol
LogP3.04
Rot. Bonds8

About 2-(2-ethoxyethylsulfanyl)-5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole

2-(2-ethoxyethylsulfanyl)-5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole (PubChem CID 9406828) has the molecular formula C17H23N3O4S2 and a molecular weight of 397.52 g/mol. Its IUPAC name is 2-(2-ethoxyethylsulfanyl)-5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(2-ethoxyethylsulfanyl)-5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole
PubChem CID9406828
Molecular FormulaC17H23N3O4S2
Molecular Weight397.52 g/mol
Exact Mass397.11
IUPAC Name2-(2-ethoxyethylsulfanyl)-5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole
SMILESCCOCCSc1nnc(-c2cccc(S(=O)(=O)N3CCCCC3)c2)o1
InChIInChI=1S/C17H23N3O4S2/c1-2-23-11-12-25-17-19-18-16(24-17)14-7-6-8-15(13-14)26(21,22)20-9-4-3-5-10-20/h6-8,13H,2-5,9-12H2,1H3
InChIKeyBQQJDCFYQRKUPG-UHFFFAOYSA-N
XLogP3.04
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-(2-methoxyphenoxy)ethylsulfanyl]-5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole
CID 55847875
4-[2-[[5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethoxy]benzonitrile
CID 30048334
2-phenyl-5-[[5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 2079865
N-carbamoyl-2-[[5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 16537208
N-(2-ethylphenyl)-2-[[5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 16537240
2-[[5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-propylphenyl)ethanone
CID 4821264
2-[[5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile
CID 16564937
1-[4-methoxy-3-[[5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]ethanone
CID 2120514
N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[[5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 2107463
N-cyclohexyl-2-[[5-(3-morpholin-4-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 4019760
(3Z)-1-[[5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
CID 2341625
1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
CID 4828261

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethoxyethylsulfanyl)-5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-(2-ethoxyethylsulfanyl)-5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole (CID 9406828) is 2-(2-ethoxyethylsulfanyl)-5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(2-ethoxyethylsulfanyl)-5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(2-ethoxyethylsulfanyl)-5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole is CCOCCSc1nnc(-c2cccc(S(=O)(=O)N3CCCCC3)c2)o1.
What is the InChIKey of 2-(2-ethoxyethylsulfanyl)-5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole?
The InChIKey is BQQJDCFYQRKUPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O4S2/c1-2-23-11-12-25-17-19-18-16(24-17)14-7-6-8-15(13-14)26(21,22)20-9-4-3-5-10-20/h6-8,13H,2-5,9-12H2,1H3.
What are the key properties of 2-(2-ethoxyethylsulfanyl)-5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole?
2-(2-ethoxyethylsulfanyl)-5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole has a molecular weight of 397.52 g/mol, XLogP of 3.04, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethoxyethylsulfanyl)-5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 9406828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).