2-(3-piperidin-1-yl-1-benzothiophen-2-yl)benzonitrile

C20H18N2S — CID 46228204

IUPAC2-(3-piperidin-1-yl-1-benzothiophen-2-yl)benzonitrile
SMILESN#Cc1ccccc1-c1sc2ccccc2c1N1CCCCC1
InChIInChI=1S/C20H18N2S/c21-14-15-8-2-3-9-16(15)20-19(22-12-6-1-7-13-22)17-10-4-5-11-18(17)23-20/h2-5,8-11H,1,6-7,12-13H2
InChIKeyXXKWHXWXGNUJFQ-UHFFFAOYSA-N
MW318.45 g/mol
LogP5.43
Rot. Bonds2

About 2-(3-piperidin-1-yl-1-benzothiophen-2-yl)benzonitrile

2-(3-piperidin-1-yl-1-benzothiophen-2-yl)benzonitrile (PubChem CID 46228204) has the molecular formula C20H18N2S and a molecular weight of 318.45 g/mol. Its IUPAC name is 2-(3-piperidin-1-yl-1-benzothiophen-2-yl)benzonitrile.

Molecular Properties

Compound Name2-(3-piperidin-1-yl-1-benzothiophen-2-yl)benzonitrile
PubChem CID46228204
Molecular FormulaC20H18N2S
Molecular Weight318.45 g/mol
Exact Mass318.12
IUPAC Name2-(3-piperidin-1-yl-1-benzothiophen-2-yl)benzonitrile
SMILESN#Cc1ccccc1-c1sc2ccccc2c1N1CCCCC1
InChIInChI=1S/C20H18N2S/c21-14-15-8-2-3-9-16(15)20-19(22-12-6-1-7-13-22)17-10-4-5-11-18(17)23-20/h2-5,8-11H,1,6-7,12-13H2
InChIKeyXXKWHXWXGNUJFQ-UHFFFAOYSA-N
XLogP5.43
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.45
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(1-benzothiophen-2-yl)-2-methyl-7-piperidin-1-yl-3,4-dihydro-1H-isoquinoline
CID 11588595
1-(1-Benzothiophen-3-yl)piperidine
CID 281089
1-(2-Phenyl-1-benzothiophen-3-yl)piperidine
CID 11208609
4-(1-benzothiophen-2-yl)-2-methyl-7-pyrrolidin-1-yl-3,4-dihydro-1H-isoquinoline
CID 11660289
(1)Benzothieno(3,2-c)pyridine, 1,2,3,4-tetrahydro-2-(4-methylphenyl)-4-phenyl-, hydrochloride
CID 3053929
Benzonitrile, 2-((3,4-dihydro-4-phenyl-(1)benzothieno(3,2-c)pyridin-2(1H)-yl)methyl)-
CID 3053933
1-(1-Benzothiophen-3-yl)-4-methylpiperazine
CID 11447613
2-[4-(Dimethylamino)phenyl]-1-benzothiophene-3-carbonitrile
CID 46228108
2-(3-Morpholin-4-yl-1-benzothiophen-2-yl)benzonitrile
CID 46228214
8-Piperidin-1-ylbenzo[e][1]benzothiole-4-carbonitrile
CID 155547679
1-(1-Benzothien-2-ylmethyl)-4-(2-fluorophenyl)piperazine
CID 10042062
4-[4-[2-(4-Fluorophenyl)ethyl]piperazin-1-yl]-1-benzothiophene-2-carbonitrile
CID 15289972

Frequently Asked Questions

What is the IUPAC name of 2-(3-piperidin-1-yl-1-benzothiophen-2-yl)benzonitrile?
The IUPAC name of 2-(3-piperidin-1-yl-1-benzothiophen-2-yl)benzonitrile (CID 46228204) is 2-(3-piperidin-1-yl-1-benzothiophen-2-yl)benzonitrile.
What is the SMILES notation for 2-(3-piperidin-1-yl-1-benzothiophen-2-yl)benzonitrile?
The canonical SMILES for 2-(3-piperidin-1-yl-1-benzothiophen-2-yl)benzonitrile is N#Cc1ccccc1-c1sc2ccccc2c1N1CCCCC1.
What is the InChIKey of 2-(3-piperidin-1-yl-1-benzothiophen-2-yl)benzonitrile?
The InChIKey is XXKWHXWXGNUJFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2S/c21-14-15-8-2-3-9-16(15)20-19(22-12-6-1-7-13-22)17-10-4-5-11-18(17)23-20/h2-5,8-11H,1,6-7,12-13H2.
What are the key properties of 2-(3-piperidin-1-yl-1-benzothiophen-2-yl)benzonitrile?
2-(3-piperidin-1-yl-1-benzothiophen-2-yl)benzonitrile has a molecular weight of 318.45 g/mol, XLogP of 5.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-piperidin-1-yl-1-benzothiophen-2-yl)benzonitrile is sourced from PubChem (CID 46228204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).