2-benzyl-4-(4-methylpiperidin-1-yl)-2-thiophen-2-ylbutanenitrile

C21H26N2S — CID 3049322

IUPAC2-benzyl-4-(4-methylpiperidin-1-yl)-2-thiophen-2-ylbutanenitrile
SMILESCC1CCN(CCC(C#N)(Cc2ccccc2)c2cccs2)CC1
InChIInChI=1S/C21H26N2S/c1-18-9-12-23(13-10-18)14-11-21(17-22,20-8-5-15-24-20)16-19-6-3-2-4-7-19/h2-8,15,18H,9-14,16H2,1H3
InChIKeyNFKOCTFNWDTGHS-UHFFFAOYSA-N
MW338.52 g/mol
LogP4.87
Rot. Bonds6

About 2-benzyl-4-(4-methylpiperidin-1-yl)-2-thiophen-2-ylbutanenitrile

2-benzyl-4-(4-methylpiperidin-1-yl)-2-thiophen-2-ylbutanenitrile (PubChem CID 3049322) has the molecular formula C21H26N2S and a molecular weight of 338.52 g/mol. Its IUPAC name is 2-benzyl-4-(4-methylpiperidin-1-yl)-2-thiophen-2-ylbutanenitrile.

Molecular Properties

Compound Name2-benzyl-4-(4-methylpiperidin-1-yl)-2-thiophen-2-ylbutanenitrile
PubChem CID3049322
Molecular FormulaC21H26N2S
Molecular Weight338.52 g/mol
Exact Mass338.18
IUPAC Name2-benzyl-4-(4-methylpiperidin-1-yl)-2-thiophen-2-ylbutanenitrile
SMILESCC1CCN(CCC(C#N)(Cc2ccccc2)c2cccs2)CC1
InChIInChI=1S/C21H26N2S/c1-18-9-12-23(13-10-18)14-11-21(17-22,20-8-5-15-24-20)16-19-6-3-2-4-7-19/h2-8,15,18H,9-14,16H2,1H3
InChIKeyNFKOCTFNWDTGHS-UHFFFAOYSA-N
XLogP4.87
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.52
LogP ≤ 54.87
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
3,3-Dimethyl-1-[3-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)propyl]piperidine;hydrochloride
CID 57397697
1-(3-Phenyl-cyclohex-3-enylmethyl)-4-thiophen-2-yl-1,2,3,6-tetrahydro-pyridine
CID 9974231
Pizotyline hydrochloride
CID 3056070
3,3-Dimethyl-1-[5-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pentyl]piperidine;hydrochloride
CID 57399364
4-(1-Benzothiophen-3-yl)-1-propylpiperidine
CID 71454274
4-(1-Benzothiophen-2-yl)-1-propylpiperidine
CID 71463197
({1-[2-(2-Fluorophenyl)ethyl]-4-piperidinyl}methyl)methyl(3-thienylmethyl)amine
CID 42457179
1-[1-[2-(3,5-difluorophenyl)ethyl]piperidin-4-yl]-N-methyl-N-(thiophen-3-ylmethyl)methanamine
CID 168269702
1-[1-[2-(3-iodophenyl)ethyl]piperidin-4-yl]-N-methyl-N-(thiophen-3-ylmethyl)methanamine
CID 168271204
1-[1-[2-(2-iodophenyl)ethyl]piperidin-4-yl]-N-methyl-N-(thiophen-3-ylmethyl)methanamine
CID 168271247

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-(4-methylpiperidin-1-yl)-2-thiophen-2-ylbutanenitrile?
The IUPAC name of 2-benzyl-4-(4-methylpiperidin-1-yl)-2-thiophen-2-ylbutanenitrile (CID 3049322) is 2-benzyl-4-(4-methylpiperidin-1-yl)-2-thiophen-2-ylbutanenitrile.
What is the SMILES notation for 2-benzyl-4-(4-methylpiperidin-1-yl)-2-thiophen-2-ylbutanenitrile?
The canonical SMILES for 2-benzyl-4-(4-methylpiperidin-1-yl)-2-thiophen-2-ylbutanenitrile is CC1CCN(CCC(C#N)(Cc2ccccc2)c2cccs2)CC1.
What is the InChIKey of 2-benzyl-4-(4-methylpiperidin-1-yl)-2-thiophen-2-ylbutanenitrile?
The InChIKey is NFKOCTFNWDTGHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2S/c1-18-9-12-23(13-10-18)14-11-21(17-22,20-8-5-15-24-20)16-19-6-3-2-4-7-19/h2-8,15,18H,9-14,16H2,1H3.
What are the key properties of 2-benzyl-4-(4-methylpiperidin-1-yl)-2-thiophen-2-ylbutanenitrile?
2-benzyl-4-(4-methylpiperidin-1-yl)-2-thiophen-2-ylbutanenitrile has a molecular weight of 338.52 g/mol, XLogP of 4.87, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-(4-methylpiperidin-1-yl)-2-thiophen-2-ylbutanenitrile is sourced from PubChem (CID 3049322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).