5-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]sulfonylpentanenitrile

C21H29N5O3S — CID 56586934

IUPAC5-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]sulfonylpentanenitrile
SMILESCc1ccc(-c2noc(CCCN3CCN(S(=O)(=O)CCCCC#N)CC3)n2)cc1
InChIInChI=1S/C21H29N5O3S/c1-18-7-9-19(10-8-18)21-23-20(29-24-21)6-5-12-25-13-15-26(16-14-25)30(27,28)17-4-2-3-11-22/h7-10H,2-6,12-17H2,1H3
InChIKeyMAYOXNZURSOWJW-UHFFFAOYSA-N
MW431.56 g/mol
LogP2.62
Rot. Bonds10

About 5-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]sulfonylpentanenitrile

5-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]sulfonylpentanenitrile (PubChem CID 56586934) has the molecular formula C21H29N5O3S and a molecular weight of 431.56 g/mol. Its IUPAC name is 5-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]sulfonylpentanenitrile.

Molecular Properties

Compound Name5-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]sulfonylpentanenitrile
PubChem CID56586934
Molecular FormulaC21H29N5O3S
Molecular Weight431.56 g/mol
Exact Mass431.20
IUPAC Name5-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]sulfonylpentanenitrile
SMILESCc1ccc(-c2noc(CCCN3CCN(S(=O)(=O)CCCCC#N)CC3)n2)cc1
InChIInChI=1S/C21H29N5O3S/c1-18-7-9-19(10-8-18)21-23-20(29-24-21)6-5-12-25-13-15-26(16-14-25)30(27,28)17-4-2-3-11-22/h7-10H,2-6,12-17H2,1H3
InChIKeyMAYOXNZURSOWJW-UHFFFAOYSA-N
XLogP2.62
TPSA103.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 52.62
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

5-[3-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]propyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 55663484
3-methyl-1-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]butan-1-one
CID 55652242
2-(methylamino)-1-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]ethanone
CID 120703681
1-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]butan-1-one
CID 55621672
1-(4-methylphenyl)-4-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]butane-1,4-dione
CID 55647099
5-[(4-pentylsulfonylpiperazin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 86936879
5-[3-(4,7-diethyl-1,4,7-triazonan-1-yl)propyl]-3-phenyl-1,2,4-oxadiazole
CID 166258341
4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butanenitrile
CID 8691903
[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)methanone
CID 46453893
5-[3-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]propyl]-3-phenyl-1,2,4-oxadiazole
CID 55446107
4-methoxy-3-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazine-1-carbonyl]benzenesulfonamide
CID 38443794
[4-(diethylaminomethyl)phenyl]-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]methanone
CID 55652719

Frequently Asked Questions

What is the IUPAC name of 5-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]sulfonylpentanenitrile?
The IUPAC name of 5-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]sulfonylpentanenitrile (CID 56586934) is 5-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]sulfonylpentanenitrile.
What is the SMILES notation for 5-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]sulfonylpentanenitrile?
The canonical SMILES for 5-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]sulfonylpentanenitrile is Cc1ccc(-c2noc(CCCN3CCN(S(=O)(=O)CCCCC#N)CC3)n2)cc1.
What is the InChIKey of 5-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]sulfonylpentanenitrile?
The InChIKey is MAYOXNZURSOWJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O3S/c1-18-7-9-19(10-8-18)21-23-20(29-24-21)6-5-12-25-13-15-26(16-14-25)30(27,28)17-4-2-3-11-22/h7-10H,2-6,12-17H2,1H3.
What are the key properties of 5-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]sulfonylpentanenitrile?
5-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]sulfonylpentanenitrile has a molecular weight of 431.56 g/mol, XLogP of 2.62, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]sulfonylpentanenitrile is sourced from PubChem (CID 56586934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).