2-[4-[(3-bromothiophen-2-yl)methyl]piperazin-1-yl]-2-methylpropanenitrile

C13H18BrN3S — CID 63340306

IUPAC2-[4-[(3-bromothiophen-2-yl)methyl]piperazin-1-yl]-2-methylpropanenitrile
SMILESCC(C)(C#N)N1CCN(Cc2sccc2Br)CC1
InChIInChI=1S/C13H18BrN3S/c1-13(2,10-15)17-6-4-16(5-7-17)9-12-11(14)3-8-18-12/h3,8H,4-7,9H2,1-2H3
InChIKeyVWNNWKYVTPAGQX-UHFFFAOYSA-N
MW328.28 g/mol
LogP2.93
Rot. Bonds3

About 2-[4-[(3-bromothiophen-2-yl)methyl]piperazin-1-yl]-2-methylpropanenitrile

2-[4-[(3-bromothiophen-2-yl)methyl]piperazin-1-yl]-2-methylpropanenitrile (PubChem CID 63340306) has the molecular formula C13H18BrN3S and a molecular weight of 328.28 g/mol. Its IUPAC name is 2-[4-[(3-bromothiophen-2-yl)methyl]piperazin-1-yl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[4-[(3-bromothiophen-2-yl)methyl]piperazin-1-yl]-2-methylpropanenitrile
PubChem CID63340306
Molecular FormulaC13H18BrN3S
Molecular Weight328.28 g/mol
Exact Mass327.04
IUPAC Name2-[4-[(3-bromothiophen-2-yl)methyl]piperazin-1-yl]-2-methylpropanenitrile
SMILESCC(C)(C#N)N1CCN(Cc2sccc2Br)CC1
InChIInChI=1S/C13H18BrN3S/c1-13(2,10-15)17-6-4-16(5-7-17)9-12-11(14)3-8-18-12/h3,8H,4-7,9H2,1-2H3
InChIKeyVWNNWKYVTPAGQX-UHFFFAOYSA-N
XLogP2.93
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.28
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3-bromothiophen-2-yl)methyl]-4-(4-chlorophenyl)piperazine
CID 63464192
1-[(3-bromothiophen-2-yl)methyl]-N,4-dimethylpiperidin-4-amine
CID 115305374
1-[(3-bromothiophen-2-yl)methyl]-4-(methoxymethyl)piperidine
CID 63973135
1-[(3-bromothiophen-2-yl)methyl]-N,N-dimethylpyrrolidin-3-amine
CID 55219166
5-[[4-(2-cyanopropan-2-yl)piperazin-1-yl]methyl]-2-fluorobenzonitrile
CID 107881011
1-[(3-bromothiophen-2-yl)methyl]-N-methylpiperidin-3-amine
CID 62546532
1-[1-[(3-bromothiophen-2-yl)methyl]-3-methylpyrrolidin-3-yl]-N-methylmethanamine
CID 106318690
1-[(3-bromothiophen-2-yl)methyl]-4-ethylpyrrolidin-3-ol
CID 130871464
2-[4-(2,2-difluoro-2-phenylethyl)piperazin-1-yl]-2-methylpropanenitrile
CID 116789396
2-methyl-2-[4-(3-methylthiophene-2-carbonyl)piperazin-1-yl]propanenitrile
CID 60692988
1-[(3-bromothiophen-2-yl)methyl]-N-methylpiperidin-3-amine;hydrochloride
CID 119918697
4-[(3-bromothiophen-2-yl)methyl]-5-methyl-1,4-thiazepane
CID 130834798

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-bromothiophen-2-yl)methyl]piperazin-1-yl]-2-methylpropanenitrile?
The IUPAC name of 2-[4-[(3-bromothiophen-2-yl)methyl]piperazin-1-yl]-2-methylpropanenitrile (CID 63340306) is 2-[4-[(3-bromothiophen-2-yl)methyl]piperazin-1-yl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[4-[(3-bromothiophen-2-yl)methyl]piperazin-1-yl]-2-methylpropanenitrile?
The canonical SMILES for 2-[4-[(3-bromothiophen-2-yl)methyl]piperazin-1-yl]-2-methylpropanenitrile is CC(C)(C#N)N1CCN(Cc2sccc2Br)CC1.
What is the InChIKey of 2-[4-[(3-bromothiophen-2-yl)methyl]piperazin-1-yl]-2-methylpropanenitrile?
The InChIKey is VWNNWKYVTPAGQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3S/c1-13(2,10-15)17-6-4-16(5-7-17)9-12-11(14)3-8-18-12/h3,8H,4-7,9H2,1-2H3.
What are the key properties of 2-[4-[(3-bromothiophen-2-yl)methyl]piperazin-1-yl]-2-methylpropanenitrile?
2-[4-[(3-bromothiophen-2-yl)methyl]piperazin-1-yl]-2-methylpropanenitrile has a molecular weight of 328.28 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-bromothiophen-2-yl)methyl]piperazin-1-yl]-2-methylpropanenitrile is sourced from PubChem (CID 63340306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).