3-(1-ethylpiperidin-4-yl)-1-benzothiophene-5-carbonitrile

C16H18N2S — CID 18797476

IUPAC3-(1-ethylpiperidin-4-yl)-1-benzothiophene-5-carbonitrile
SMILESCCN1CCC(c2csc3ccc(C#N)cc23)CC1
InChIInChI=1S/C16H18N2S/c1-2-18-7-5-13(6-8-18)15-11-19-16-4-3-12(10-17)9-14(15)16/h3-4,9,11,13H,2,5-8H2,1H3
InChIKeyGPPHAQYRYLDTJG-UHFFFAOYSA-N
MW270.40 g/mol
LogP3.97
Rot. Bonds2

About 3-(1-ethylpiperidin-4-yl)-1-benzothiophene-5-carbonitrile

3-(1-ethylpiperidin-4-yl)-1-benzothiophene-5-carbonitrile (PubChem CID 18797476) has the molecular formula C16H18N2S and a molecular weight of 270.40 g/mol. Its IUPAC name is 3-(1-ethylpiperidin-4-yl)-1-benzothiophene-5-carbonitrile.

Molecular Properties

Compound Name3-(1-ethylpiperidin-4-yl)-1-benzothiophene-5-carbonitrile
PubChem CID18797476
Molecular FormulaC16H18N2S
Molecular Weight270.40 g/mol
Exact Mass270.12
IUPAC Name3-(1-ethylpiperidin-4-yl)-1-benzothiophene-5-carbonitrile
SMILESCCN1CCC(c2csc3ccc(C#N)cc23)CC1
InChIInChI=1S/C16H18N2S/c1-2-18-7-5-13(6-8-18)15-11-19-16-4-3-12(10-17)9-14(15)16/h3-4,9,11,13H,2,5-8H2,1H3
InChIKeyGPPHAQYRYLDTJG-UHFFFAOYSA-N
XLogP3.97
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-butyl-1-benzothiophene-5-carbonitrile
CID 10703901
3-cyano-N-[3-(1-pentan-2-ylpiperidin-4-yl)-1-benzothiophen-5-yl]benzamide
CID 54375494
2-(1-ethylpiperidin-4-yl)benzonitrile
CID 71091815
bis[5-cyano-2-(1-ethylpiperidin-4-yl)-1H-indol-3-yl] oxalate
CID 70211482
3-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-1-benzothiophene-6-carbonitrile
CID 18797383
3-(3,5-diacetyl-2,6-dimethyl-1,4-dihydropyridin-4-yl)-1-benzothiophene-5-carbonitrile
CID 138594035
4-[1-[1-(1-ethylpiperidin-4-yl)ethylamino]ethyl]benzonitrile
CID 43692381
4-(2-benzothiophen-4-yl)-1-ethylpiperidine
CID 155084554
ethyl 4-[4-(5-methyl-1-benzothiophen-3-yl)piperidin-1-yl]piperidine-1-carboxylate
CID 11740879
2-ethyl-N-[3-[1-(2-methylpropyl)piperidin-4-yl]-1-benzothiophen-5-yl]benzamide
CID 19064722
4-(4-ethylpiperazin-1-yl)-3-methylbenzonitrile
CID 54934181
4-acetyl-3-[(1-ethylpiperidin-4-yl)amino]benzonitrile
CID 133466162

Frequently Asked Questions

What is the IUPAC name of 3-(1-ethylpiperidin-4-yl)-1-benzothiophene-5-carbonitrile?
The IUPAC name of 3-(1-ethylpiperidin-4-yl)-1-benzothiophene-5-carbonitrile (CID 18797476) is 3-(1-ethylpiperidin-4-yl)-1-benzothiophene-5-carbonitrile.
What is the SMILES notation for 3-(1-ethylpiperidin-4-yl)-1-benzothiophene-5-carbonitrile?
The canonical SMILES for 3-(1-ethylpiperidin-4-yl)-1-benzothiophene-5-carbonitrile is CCN1CCC(c2csc3ccc(C#N)cc23)CC1.
What is the InChIKey of 3-(1-ethylpiperidin-4-yl)-1-benzothiophene-5-carbonitrile?
The InChIKey is GPPHAQYRYLDTJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2S/c1-2-18-7-5-13(6-8-18)15-11-19-16-4-3-12(10-17)9-14(15)16/h3-4,9,11,13H,2,5-8H2,1H3.
What are the key properties of 3-(1-ethylpiperidin-4-yl)-1-benzothiophene-5-carbonitrile?
3-(1-ethylpiperidin-4-yl)-1-benzothiophene-5-carbonitrile has a molecular weight of 270.40 g/mol, XLogP of 3.97, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethylpiperidin-4-yl)-1-benzothiophene-5-carbonitrile is sourced from PubChem (CID 18797476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).