2-[4-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperazin-1-yl]butanenitrile

C17H23N3S — CID 79206585

IUPAC2-[4-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperazin-1-yl]butanenitrile
SMILESCCC(C#N)N1CCN(CC2CSc3ccccc32)CC1
InChIInChI=1S/C17H23N3S/c1-2-15(11-18)20-9-7-19(8-10-20)12-14-13-21-17-6-4-3-5-16(14)17/h3-6,14-15H,2,7-10,12-13H2,1H3
InChIKeyLEYAPKJACZCCJX-UHFFFAOYSA-N
MW301.46 g/mol
LogP2.80
Rot. Bonds4

About 2-[4-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperazin-1-yl]butanenitrile

2-[4-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperazin-1-yl]butanenitrile (PubChem CID 79206585) has the molecular formula C17H23N3S and a molecular weight of 301.46 g/mol. Its IUPAC name is 2-[4-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperazin-1-yl]butanenitrile.

Molecular Properties

Compound Name2-[4-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperazin-1-yl]butanenitrile
PubChem CID79206585
Molecular FormulaC17H23N3S
Molecular Weight301.46 g/mol
Exact Mass301.16
IUPAC Name2-[4-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperazin-1-yl]butanenitrile
SMILESCCC(C#N)N1CCN(CC2CSc3ccccc32)CC1
InChIInChI=1S/C17H23N3S/c1-2-15(11-18)20-9-7-19(8-10-20)12-14-13-21-17-6-4-3-5-16(14)17/h3-6,14-15H,2,7-10,12-13H2,1H3
InChIKeyLEYAPKJACZCCJX-UHFFFAOYSA-N
XLogP2.80
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.46
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[4-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperazin-1-yl]butanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperazin-1-yl]ethanone
CID 79318724
2-[4-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperazin-1-yl]ethanol
CID 79221064
4-tert-butyl-1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperidine
CID 79314899
1-(2-bromoethyl)-4-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-1,4-diazepane
CID 80666638
1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-4-methoxypiperidine
CID 79319858
1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3-methyl-1,4-diazepane
CID 79226076
2-[4-(3-phenylprop-2-ynyl)piperazin-1-yl]butanenitrile
CID 63339568
1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-4-methylsulfanylazepane
CID 114237826
1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-N,N-diethylpyrrolidin-3-amine
CID 79315327
(3R)-1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pyrrolidin-3-ol
CID 79221764
2-[2,3-dihydro-1-benzothiophen-3-ylmethyl(methyl)amino]propanenitrile
CID 79220946
2-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]butanenitrile
CID 63744844

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperazin-1-yl]butanenitrile?
The IUPAC name of 2-[4-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperazin-1-yl]butanenitrile (CID 79206585) is 2-[4-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperazin-1-yl]butanenitrile.
What is the SMILES notation for 2-[4-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperazin-1-yl]butanenitrile?
The canonical SMILES for 2-[4-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperazin-1-yl]butanenitrile is CCC(C#N)N1CCN(CC2CSc3ccccc32)CC1.
What is the InChIKey of 2-[4-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperazin-1-yl]butanenitrile?
The InChIKey is LEYAPKJACZCCJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3S/c1-2-15(11-18)20-9-7-19(8-10-20)12-14-13-21-17-6-4-3-5-16(14)17/h3-6,14-15H,2,7-10,12-13H2,1H3.
What are the key properties of 2-[4-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperazin-1-yl]butanenitrile?
2-[4-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperazin-1-yl]butanenitrile has a molecular weight of 301.46 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperazin-1-yl]butanenitrile is sourced from PubChem (CID 79206585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).