4-[2-[[5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethoxy]benzonitrile

C22H22N4O4S2 — CID 30048334

IUPAC4-[2-[[5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethoxy]benzonitrile
SMILESN#Cc1ccc(OCCSc2nnc(-c3cccc(S(=O)(=O)N4CCCCC4)c3)o2)cc1
InChIInChI=1S/C22H22N4O4S2/c23-16-17-7-9-19(10-8-17)29-13-14-31-22-25-24-21(30-22)18-5-4-6-20(15-18)32(27,28)26-11-2-1-3-12-26/h4-10,15H,1-3,11-14H2
InChIKeyBYJQOJHEXXGRLQ-UHFFFAOYSA-N
MW470.58 g/mol
LogP3.95
Rot. Bonds8

About 4-[2-[[5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethoxy]benzonitrile

4-[2-[[5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethoxy]benzonitrile (PubChem CID 30048334) has the molecular formula C22H22N4O4S2 and a molecular weight of 470.58 g/mol. Its IUPAC name is 4-[2-[[5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethoxy]benzonitrile.

Molecular Properties

Compound Name4-[2-[[5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethoxy]benzonitrile
PubChem CID30048334
Molecular FormulaC22H22N4O4S2
Molecular Weight470.58 g/mol
Exact Mass470.11
IUPAC Name4-[2-[[5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethoxy]benzonitrile
SMILESN#Cc1ccc(OCCSc2nnc(-c3cccc(S(=O)(=O)N4CCCCC4)c3)o2)cc1
InChIInChI=1S/C22H22N4O4S2/c23-16-17-7-9-19(10-8-17)29-13-14-31-22-25-24-21(30-22)18-5-4-6-20(15-18)32(27,28)26-11-2-1-3-12-26/h4-10,15H,1-3,11-14H2
InChIKeyBYJQOJHEXXGRLQ-UHFFFAOYSA-N
XLogP3.95
TPSA109.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.58
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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
2-(2-ethoxyethylsulfanyl)-5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole
CID 9406828
2-[[5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile
CID 16564937
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-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[[5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 2107463
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
1-[4-methoxy-3-[[5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]ethanone
CID 2120514
N-cyclohexyl-2-[[5-(3-morpholin-4-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 4019760
4-[2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]benzonitrile
CID 30704688
4-[3-[5-(3-phenylprop-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]phenyl]sulfonylmorpholine
CID 4880490

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethoxy]benzonitrile?
The IUPAC name of 4-[2-[[5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethoxy]benzonitrile (CID 30048334) is 4-[2-[[5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethoxy]benzonitrile.
What is the SMILES notation for 4-[2-[[5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethoxy]benzonitrile?
The canonical SMILES for 4-[2-[[5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethoxy]benzonitrile is N#Cc1ccc(OCCSc2nnc(-c3cccc(S(=O)(=O)N4CCCCC4)c3)o2)cc1.
What is the InChIKey of 4-[2-[[5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethoxy]benzonitrile?
The InChIKey is BYJQOJHEXXGRLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4S2/c23-16-17-7-9-19(10-8-17)29-13-14-31-22-25-24-21(30-22)18-5-4-6-20(15-18)32(27,28)26-11-2-1-3-12-26/h4-10,15H,1-3,11-14H2.
What are the key properties of 4-[2-[[5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethoxy]benzonitrile?
4-[2-[[5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethoxy]benzonitrile has a molecular weight of 470.58 g/mol, XLogP of 3.95, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethoxy]benzonitrile is sourced from PubChem (CID 30048334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).