3-benzyl-2-methyl-6-piperidin-1-yl-4-thiophen-2-ylbenzonitrile

C24H24N2S — CID 164686260

IUPAC3-benzyl-2-methyl-6-piperidin-1-yl-4-thiophen-2-ylbenzonitrile
SMILESCc1c(C#N)c(N2CCCCC2)cc(-c2cccs2)c1Cc1ccccc1
InChIInChI=1S/C24H24N2S/c1-18-20(15-19-9-4-2-5-10-19)21(24-11-8-14-27-24)16-23(22(18)17-25)26-12-6-3-7-13-26/h2,4-5,8-11,14,16H,3,6-7,12-13,15H2,1H3
InChIKeyHXNMEUUKKFVGOC-UHFFFAOYSA-N
MW372.54 g/mol
LogP6.18
Rot. Bonds4

About 3-benzyl-2-methyl-6-piperidin-1-yl-4-thiophen-2-ylbenzonitrile

3-benzyl-2-methyl-6-piperidin-1-yl-4-thiophen-2-ylbenzonitrile (PubChem CID 164686260) has the molecular formula C24H24N2S and a molecular weight of 372.54 g/mol. Its IUPAC name is 3-benzyl-2-methyl-6-piperidin-1-yl-4-thiophen-2-ylbenzonitrile.

Molecular Properties

Compound Name3-benzyl-2-methyl-6-piperidin-1-yl-4-thiophen-2-ylbenzonitrile
PubChem CID164686260
Molecular FormulaC24H24N2S
Molecular Weight372.54 g/mol
Exact Mass372.17
IUPAC Name3-benzyl-2-methyl-6-piperidin-1-yl-4-thiophen-2-ylbenzonitrile
SMILESCc1c(C#N)c(N2CCCCC2)cc(-c2cccs2)c1Cc1ccccc1
InChIInChI=1S/C24H24N2S/c1-18-20(15-19-9-4-2-5-10-19)21(24-11-8-14-27-24)16-23(22(18)17-25)26-12-6-3-7-13-26/h2,4-5,8-11,14,16H,3,6-7,12-13,15H2,1H3
InChIKeyHXNMEUUKKFVGOC-UHFFFAOYSA-N
XLogP6.18
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.54
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-methyl-6-piperidin-1-yl-4-thiophen-2-ylbenzonitrile?
The IUPAC name of 3-benzyl-2-methyl-6-piperidin-1-yl-4-thiophen-2-ylbenzonitrile (CID 164686260) is 3-benzyl-2-methyl-6-piperidin-1-yl-4-thiophen-2-ylbenzonitrile.
What is the SMILES notation for 3-benzyl-2-methyl-6-piperidin-1-yl-4-thiophen-2-ylbenzonitrile?
The canonical SMILES for 3-benzyl-2-methyl-6-piperidin-1-yl-4-thiophen-2-ylbenzonitrile is Cc1c(C#N)c(N2CCCCC2)cc(-c2cccs2)c1Cc1ccccc1.
What is the InChIKey of 3-benzyl-2-methyl-6-piperidin-1-yl-4-thiophen-2-ylbenzonitrile?
The InChIKey is HXNMEUUKKFVGOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2S/c1-18-20(15-19-9-4-2-5-10-19)21(24-11-8-14-27-24)16-23(22(18)17-25)26-12-6-3-7-13-26/h2,4-5,8-11,14,16H,3,6-7,12-13,15H2,1H3.
What are the key properties of 3-benzyl-2-methyl-6-piperidin-1-yl-4-thiophen-2-ylbenzonitrile?
3-benzyl-2-methyl-6-piperidin-1-yl-4-thiophen-2-ylbenzonitrile has a molecular weight of 372.54 g/mol, XLogP of 6.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2-methyl-6-piperidin-1-yl-4-thiophen-2-ylbenzonitrile is sourced from PubChem (CID 164686260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).