2-(4-bromo-5-methylthiophen-2-yl)-2-piperazin-1-ylacetonitrile

C11H14BrN3S — CID 102840088

IUPAC2-(4-bromo-5-methylthiophen-2-yl)-2-piperazin-1-ylacetonitrile
SMILESCc1sc(C(C#N)N2CCNCC2)cc1Br
InChIInChI=1S/C11H14BrN3S/c1-8-9(12)6-11(16-8)10(7-13)15-4-2-14-3-5-15/h6,10,14H,2-5H2,1H3
InChIKeyCODJJCMKQFAQRB-UHFFFAOYSA-N
MW300.23 g/mol
LogP2.29
Rot. Bonds2

About 2-(4-bromo-5-methylthiophen-2-yl)-2-piperazin-1-ylacetonitrile

2-(4-bromo-5-methylthiophen-2-yl)-2-piperazin-1-ylacetonitrile (PubChem CID 102840088) has the molecular formula C11H14BrN3S and a molecular weight of 300.23 g/mol. Its IUPAC name is 2-(4-bromo-5-methylthiophen-2-yl)-2-piperazin-1-ylacetonitrile.

Molecular Properties

Compound Name2-(4-bromo-5-methylthiophen-2-yl)-2-piperazin-1-ylacetonitrile
PubChem CID102840088
Molecular FormulaC11H14BrN3S
Molecular Weight300.23 g/mol
Exact Mass299.01
IUPAC Name2-(4-bromo-5-methylthiophen-2-yl)-2-piperazin-1-ylacetonitrile
SMILESCc1sc(C(C#N)N2CCNCC2)cc1Br
InChIInChI=1S/C11H14BrN3S/c1-8-9(12)6-11(16-8)10(7-13)15-4-2-14-3-5-15/h6,10,14H,2-5H2,1H3
InChIKeyCODJJCMKQFAQRB-UHFFFAOYSA-N
XLogP2.29
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.23
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-bromo-5-methylthiophen-2-yl)-2-piperidin-1-ylacetonitrile
CID 102843232
(2S)-2-piperazin-1-yl-2-thiophen-2-ylacetonitrile
CID 8893243
2-(4-bromo-5-methylthiophen-2-yl)-2-chloroacetonitrile
CID 102843700
2-(4-bromo-3-fluorophenyl)-2-piperazin-1-ylacetonitrile
CID 81436966
1-[(1S)-1-(4,5-dibromothiophen-2-yl)ethyl]piperazine
CID 131430761
2-(4-bromo-5-methylthiophen-2-yl)-2-(dimethylamino)acetonitrile
CID 102843213
(3S)-3-(4,5-dibromothiophen-2-yl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306422
(3R)-3-(5-bromo-4-methylthiophen-2-yl)-3-piperazin-1-ylpropanenitrile
CID 171306721
2-(7-bromo-1,3-benzodioxol-5-yl)-2-piperazin-1-ylacetonitrile
CID 43326692
2-(1,4-diazepan-1-yl)-2-(5-nitrothiophen-2-yl)acetonitrile
CID 84757769
2-(4-bromo-5-methylthiophen-2-yl)-2-trimethylsilyloxyacetonitrile
CID 102842223
2-(4,5-dibromothiophen-2-yl)-2-piperazin-1-ylethanol
CID 102843442

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-5-methylthiophen-2-yl)-2-piperazin-1-ylacetonitrile?
The IUPAC name of 2-(4-bromo-5-methylthiophen-2-yl)-2-piperazin-1-ylacetonitrile (CID 102840088) is 2-(4-bromo-5-methylthiophen-2-yl)-2-piperazin-1-ylacetonitrile.
What is the SMILES notation for 2-(4-bromo-5-methylthiophen-2-yl)-2-piperazin-1-ylacetonitrile?
The canonical SMILES for 2-(4-bromo-5-methylthiophen-2-yl)-2-piperazin-1-ylacetonitrile is Cc1sc(C(C#N)N2CCNCC2)cc1Br.
What is the InChIKey of 2-(4-bromo-5-methylthiophen-2-yl)-2-piperazin-1-ylacetonitrile?
The InChIKey is CODJJCMKQFAQRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrN3S/c1-8-9(12)6-11(16-8)10(7-13)15-4-2-14-3-5-15/h6,10,14H,2-5H2,1H3.
What are the key properties of 2-(4-bromo-5-methylthiophen-2-yl)-2-piperazin-1-ylacetonitrile?
2-(4-bromo-5-methylthiophen-2-yl)-2-piperazin-1-ylacetonitrile has a molecular weight of 300.23 g/mol, XLogP of 2.29, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-5-methylthiophen-2-yl)-2-piperazin-1-ylacetonitrile is sourced from PubChem (CID 102840088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).