2-benzyl-4-(2,6-dimethylpiperidin-1-yl)-2-thiophen-2-ylbutanenitrile

C22H28N2S — CID 3049321

IUPAC2-benzyl-4-(2,6-dimethylpiperidin-1-yl)-2-thiophen-2-ylbutanenitrile
SMILESCC1CCCC(C)N1CCC(C#N)(Cc1ccccc1)c1cccs1
InChIInChI=1S/C22H28N2S/c1-18-8-6-9-19(2)24(18)14-13-22(17-23,21-12-7-15-25-21)16-20-10-4-3-5-11-20/h3-5,7,10-12,15,18-19H,6,8-9,13-14,16H2,1-2H3
InChIKeyRYKRAGPQCVHBPW-UHFFFAOYSA-N
MW352.55 g/mol
LogP5.41
Rot. Bonds6

About 2-benzyl-4-(2,6-dimethylpiperidin-1-yl)-2-thiophen-2-ylbutanenitrile

2-benzyl-4-(2,6-dimethylpiperidin-1-yl)-2-thiophen-2-ylbutanenitrile (PubChem CID 3049321) has the molecular formula C22H28N2S and a molecular weight of 352.55 g/mol. Its IUPAC name is 2-benzyl-4-(2,6-dimethylpiperidin-1-yl)-2-thiophen-2-ylbutanenitrile.

Molecular Properties

Compound Name2-benzyl-4-(2,6-dimethylpiperidin-1-yl)-2-thiophen-2-ylbutanenitrile
PubChem CID3049321
Molecular FormulaC22H28N2S
Molecular Weight352.55 g/mol
Exact Mass352.20
IUPAC Name2-benzyl-4-(2,6-dimethylpiperidin-1-yl)-2-thiophen-2-ylbutanenitrile
SMILESCC1CCCC(C)N1CCC(C#N)(Cc1ccccc1)c1cccs1
InChIInChI=1S/C22H28N2S/c1-18-8-6-9-19(2)24(18)14-13-22(17-23,21-12-7-15-25-21)16-20-10-4-3-5-11-20/h3-5,7,10-12,15,18-19H,6,8-9,13-14,16H2,1-2H3
InChIKeyRYKRAGPQCVHBPW-UHFFFAOYSA-N
XLogP5.41
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.55
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Pizotifen
CID 27400
(S)-1-Propyl-3-(3-thiophen-3-yl-phenyl)-piperidine
CID 11778702
1-(3-Phenyl-cyclohex-3-enylmethyl)-4-thiophen-2-yl-1,2,3,6-tetrahydro-pyridine
CID 9974231
N-methyl-N-(2-phenylethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-6-amine
CID 156009944
N-ethyl-N-(4-phenylbutyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-6-amine
CID 156017353
N-ethyl-N-(2-phenylethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-6-amine
CID 156018949
N-methyl-N-(3-phenylpropyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-6-amine
CID 156019828
N-ethyl-N-(3-phenylpropyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-6-amine
CID 156020181
N-methyl-N-(4-phenylbutyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-6-amine
CID 156020188
1-(4-Methylphenyl)sulfonyl-4-thiophen-2-ylpiperidine-4-carbonitrile
CID 134105500
1'-(3-phenylpropyl)spiro[6,7-dihydro-5H-1-benzothiophene-4,4'-piperidine]
CID 90667188
1'-butylspiro[6,7-dihydro-5H-1-benzothiophene-4,4'-piperidine]
CID 90667190

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-(2,6-dimethylpiperidin-1-yl)-2-thiophen-2-ylbutanenitrile?
The IUPAC name of 2-benzyl-4-(2,6-dimethylpiperidin-1-yl)-2-thiophen-2-ylbutanenitrile (CID 3049321) is 2-benzyl-4-(2,6-dimethylpiperidin-1-yl)-2-thiophen-2-ylbutanenitrile.
What is the SMILES notation for 2-benzyl-4-(2,6-dimethylpiperidin-1-yl)-2-thiophen-2-ylbutanenitrile?
The canonical SMILES for 2-benzyl-4-(2,6-dimethylpiperidin-1-yl)-2-thiophen-2-ylbutanenitrile is CC1CCCC(C)N1CCC(C#N)(Cc1ccccc1)c1cccs1.
What is the InChIKey of 2-benzyl-4-(2,6-dimethylpiperidin-1-yl)-2-thiophen-2-ylbutanenitrile?
The InChIKey is RYKRAGPQCVHBPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2S/c1-18-8-6-9-19(2)24(18)14-13-22(17-23,21-12-7-15-25-21)16-20-10-4-3-5-11-20/h3-5,7,10-12,15,18-19H,6,8-9,13-14,16H2,1-2H3.
What are the key properties of 2-benzyl-4-(2,6-dimethylpiperidin-1-yl)-2-thiophen-2-ylbutanenitrile?
2-benzyl-4-(2,6-dimethylpiperidin-1-yl)-2-thiophen-2-ylbutanenitrile has a molecular weight of 352.55 g/mol, XLogP of 5.41, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-(2,6-dimethylpiperidin-1-yl)-2-thiophen-2-ylbutanenitrile is sourced from PubChem (CID 3049321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).