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

C17H21N3S — CID 63744844

IUPAC2-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]butanenitrile
SMILESCCC(C#N)N1CCN(Cc2csc3ccccc23)CC1
InChIInChI=1S/C17H21N3S/c1-2-15(11-18)20-9-7-19(8-10-20)12-14-13-21-17-6-4-3-5-16(14)17/h3-6,13,15H,2,7-10,12H2,1H3
InChIKeyPGHMOQWLAURGAK-UHFFFAOYSA-N
MW299.44 g/mol
LogP3.32
Rot. Bonds4

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

2-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]butanenitrile (PubChem CID 63744844) has the molecular formula C17H21N3S and a molecular weight of 299.44 g/mol. Its IUPAC name is 2-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]butanenitrile.

Molecular Properties

Compound Name2-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]butanenitrile
PubChem CID63744844
Molecular FormulaC17H21N3S
Molecular Weight299.44 g/mol
Exact Mass299.15
IUPAC Name2-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]butanenitrile
SMILESCCC(C#N)N1CCN(Cc2csc3ccccc23)CC1
InChIInChI=1S/C17H21N3S/c1-2-15(11-18)20-9-7-19(8-10-20)12-14-13-21-17-6-4-3-5-16(14)17/h3-6,13,15H,2,7-10,12H2,1H3
InChIKeyPGHMOQWLAURGAK-UHFFFAOYSA-N
XLogP3.32
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[4-(1-cyanopropyl)piperazin-1-yl]methyl]benzonitrile
CID 63339171
(2S)-3-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]propane-1,2-diol
CID 30637791
2-(1-benzothiophen-3-ylmethyl)butanenitrile
CID 116931610
1-(1-benzothiophen-3-ylmethyl)piperidine chloride
CID 53347465
2-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]ethanol
CID 60705027
2-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]-N-methylacetamide
CID 17434577
2-[4-(1-benzothiophen-3-ylmethyl)-1,4-diazepan-1-yl]ethanol
CID 63738856
2-[4-[(4-chloro-2-fluorophenyl)methyl]piperazin-1-yl]butanenitrile
CID 114849075
4-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]sulfonylbenzonitrile
CID 24556213
2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperazin-1-yl]butanenitrile
CID 65323423
1-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]-3-phenoxypropan-2-ol;oxalic acid
CID 17499333
2-[4-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperazin-1-yl]butanenitrile
CID 79206585

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]butanenitrile?
The IUPAC name of 2-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]butanenitrile (CID 63744844) is 2-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]butanenitrile.
What is the SMILES notation for 2-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]butanenitrile?
The canonical SMILES for 2-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]butanenitrile is CCC(C#N)N1CCN(Cc2csc3ccccc23)CC1.
What is the InChIKey of 2-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]butanenitrile?
The InChIKey is PGHMOQWLAURGAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3S/c1-2-15(11-18)20-9-7-19(8-10-20)12-14-13-21-17-6-4-3-5-16(14)17/h3-6,13,15H,2,7-10,12H2,1H3.
What are the key properties of 2-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]butanenitrile?
2-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]butanenitrile has a molecular weight of 299.44 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]butanenitrile is sourced from PubChem (CID 63744844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).