3-[2-[4-(4-cyano-5-methyl-4-thiophen-3-ylhex-5-enyl)piperazin-1-yl]ethoxy]benzonitrile

C25H30N4OS — CID 163761328

IUPAC3-[2-[4-(4-cyano-5-methyl-4-thiophen-3-ylhex-5-enyl)piperazin-1-yl]ethoxy]benzonitrile
SMILESC=C(C)C(C#N)(CCCN1CCN(CCOc2cccc(C#N)c2)CC1)c1ccsc1
InChIInChI=1S/C25H30N4OS/c1-21(2)25(20-27,23-7-16-31-19-23)8-4-9-28-10-12-29(13-11-28)14-15-30-24-6-3-5-22(17-24)18-26/h3,5-7,16-17,19H,1,4,8-15H2,2H3
InChIKeyLYLATFXEHDVYGL-UHFFFAOYSA-N
MW434.61 g/mol
LogP4.43
Rot. Bonds10

About 3-[2-[4-(4-cyano-5-methyl-4-thiophen-3-ylhex-5-enyl)piperazin-1-yl]ethoxy]benzonitrile

3-[2-[4-(4-cyano-5-methyl-4-thiophen-3-ylhex-5-enyl)piperazin-1-yl]ethoxy]benzonitrile (PubChem CID 163761328) has the molecular formula C25H30N4OS and a molecular weight of 434.61 g/mol. Its IUPAC name is 3-[2-[4-(4-cyano-5-methyl-4-thiophen-3-ylhex-5-enyl)piperazin-1-yl]ethoxy]benzonitrile.

Molecular Properties

Compound Name3-[2-[4-(4-cyano-5-methyl-4-thiophen-3-ylhex-5-enyl)piperazin-1-yl]ethoxy]benzonitrile
PubChem CID163761328
Molecular FormulaC25H30N4OS
Molecular Weight434.61 g/mol
Exact Mass434.21
IUPAC Name3-[2-[4-(4-cyano-5-methyl-4-thiophen-3-ylhex-5-enyl)piperazin-1-yl]ethoxy]benzonitrile
SMILESC=C(C)C(C#N)(CCCN1CCN(CCOc2cccc(C#N)c2)CC1)c1ccsc1
InChIInChI=1S/C25H30N4OS/c1-21(2)25(20-27,23-7-16-31-19-23)8-4-9-28-10-12-29(13-11-28)14-15-30-24-6-3-5-22(17-24)18-26/h3,5-7,16-17,19H,1,4,8-15H2,2H3
InChIKeyLYLATFXEHDVYGL-UHFFFAOYSA-N
XLogP4.43
TPSA63.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.61
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethoxy]benzonitrile
CID 43592078
3-[2-(4-propylpiperazin-1-yl)ethoxy]benzonitrile
CID 43288798
3-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]benzonitrile
CID 43592083
3-[3-(azocan-1-yl)propoxy]benzonitrile
CID 43288881
3-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]benzonitrile
CID 60980737
3-[2-(4-propan-2-ylpiperidin-1-yl)ethoxy]benzonitrile
CID 103714071
4-[3-cyano-6-[4-[2-(3-fluorophenoxy)ethyl]piperazin-1-yl]-2-methylhexan-3-yl]thiophene-2-carbonitrile
CID 71169793
3-[3-(3,4-dihydroxypyrrolidin-1-yl)propoxy]benzonitrile
CID 106669453
3-[2-(8-azaspiro[4.5]decan-8-yl)ethoxy]benzonitrile
CID 63160927
3-[2-[4-(2-methylfuran-3-carbonyl)piperazin-1-yl]ethoxy]benzonitrile
CID 56817172
3-[2-(2-methylthiomorpholin-4-yl)ethoxy]benzonitrile
CID 115611866
3-[2-(2,2-dimethylthiomorpholin-4-yl)ethoxy]benzonitrile
CID 115683599

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(4-cyano-5-methyl-4-thiophen-3-ylhex-5-enyl)piperazin-1-yl]ethoxy]benzonitrile?
The IUPAC name of 3-[2-[4-(4-cyano-5-methyl-4-thiophen-3-ylhex-5-enyl)piperazin-1-yl]ethoxy]benzonitrile (CID 163761328) is 3-[2-[4-(4-cyano-5-methyl-4-thiophen-3-ylhex-5-enyl)piperazin-1-yl]ethoxy]benzonitrile.
What is the SMILES notation for 3-[2-[4-(4-cyano-5-methyl-4-thiophen-3-ylhex-5-enyl)piperazin-1-yl]ethoxy]benzonitrile?
The canonical SMILES for 3-[2-[4-(4-cyano-5-methyl-4-thiophen-3-ylhex-5-enyl)piperazin-1-yl]ethoxy]benzonitrile is C=C(C)C(C#N)(CCCN1CCN(CCOc2cccc(C#N)c2)CC1)c1ccsc1.
What is the InChIKey of 3-[2-[4-(4-cyano-5-methyl-4-thiophen-3-ylhex-5-enyl)piperazin-1-yl]ethoxy]benzonitrile?
The InChIKey is LYLATFXEHDVYGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4OS/c1-21(2)25(20-27,23-7-16-31-19-23)8-4-9-28-10-12-29(13-11-28)14-15-30-24-6-3-5-22(17-24)18-26/h3,5-7,16-17,19H,1,4,8-15H2,2H3.
What are the key properties of 3-[2-[4-(4-cyano-5-methyl-4-thiophen-3-ylhex-5-enyl)piperazin-1-yl]ethoxy]benzonitrile?
3-[2-[4-(4-cyano-5-methyl-4-thiophen-3-ylhex-5-enyl)piperazin-1-yl]ethoxy]benzonitrile has a molecular weight of 434.61 g/mol, XLogP of 4.43, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(4-cyano-5-methyl-4-thiophen-3-ylhex-5-enyl)piperazin-1-yl]ethoxy]benzonitrile is sourced from PubChem (CID 163761328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).