(3R)-3-(5-bromo-4-methylthiophen-2-yl)-3-piperazin-1-ylpropanenitrile

C12H16BrN3S — CID 171306721

IUPAC(3R)-3-(5-bromo-4-methylthiophen-2-yl)-3-piperazin-1-ylpropanenitrile
SMILESCc1cc([C@@H](CC#N)N2CCNCC2)sc1Br
InChIInChI=1S/C12H16BrN3S/c1-9-8-11(17-12(9)13)10(2-3-14)16-6-4-15-5-7-16/h8,10,15H,2,4-7H2,1H3/t10-/m1/s1
InChIKeyBYSYIWITJAAMNX-SNVBAGLBSA-N
MW314.25 g/mol
LogP2.68
Rot. Bonds3

About (3R)-3-(5-bromo-4-methylthiophen-2-yl)-3-piperazin-1-ylpropanenitrile

(3R)-3-(5-bromo-4-methylthiophen-2-yl)-3-piperazin-1-ylpropanenitrile (PubChem CID 171306721) has the molecular formula C12H16BrN3S and a molecular weight of 314.25 g/mol. Its IUPAC name is (3R)-3-(5-bromo-4-methylthiophen-2-yl)-3-piperazin-1-ylpropanenitrile.

Molecular Properties

Compound Name(3R)-3-(5-bromo-4-methylthiophen-2-yl)-3-piperazin-1-ylpropanenitrile
PubChem CID171306721
Molecular FormulaC12H16BrN3S
Molecular Weight314.25 g/mol
Exact Mass313.02
IUPAC Name(3R)-3-(5-bromo-4-methylthiophen-2-yl)-3-piperazin-1-ylpropanenitrile
SMILESCc1cc([C@@H](CC#N)N2CCNCC2)sc1Br
InChIInChI=1S/C12H16BrN3S/c1-9-8-11(17-12(9)13)10(2-3-14)16-6-4-15-5-7-16/h8,10,15H,2,4-7H2,1H3/t10-/m1/s1
InChIKeyBYSYIWITJAAMNX-SNVBAGLBSA-N
XLogP2.68
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.25
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-(4,5-dibromothiophen-2-yl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306422
1-[(1S)-1-(5-bromo-4-methylthiophen-2-yl)butyl]piperazine;dihydrochloride
CID 171276319
1-[(1R)-1-(5-bromo-4-methylthiophen-2-yl)-4-methylpentyl]piperazine
CID 171310839
1-[(1R)-1-(5-bromo-4-methylthiophen-2-yl)but-3-enyl]piperazine
CID 171288927
1-[(1R)-1-(5-bromo-4-methylthiophen-2-yl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride
CID 171303559
1-[(1S)-1-(5-bromo-4-methylthiophen-2-yl)hexyl]piperazine
CID 171308979
1-[(1R)-1-(5-bromo-4-methylthiophen-2-yl)pent-4-enyl]piperazine
CID 171288951
1-[(1S)-1-(5-bromo-4-methylthiophen-2-yl)hexyl]piperazine;dihydrochloride
CID 171308980
(3S)-3-(5-chlorothiophen-2-yl)-3-piperazin-1-ylpropanenitrile
CID 131464703
(3S)-3-(2-methylphenyl)-3-piperazin-1-ylpropanenitrile
CID 171306230
(3R)-3-(3,5-dibromophenyl)-3-piperazin-1-ylpropanenitrile
CID 171307111
(3R)-3-(4-hydroxy-3,5-dimethylphenyl)-3-piperazin-1-ylpropanenitrile
CID 171306803

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(5-bromo-4-methylthiophen-2-yl)-3-piperazin-1-ylpropanenitrile?
The IUPAC name of (3R)-3-(5-bromo-4-methylthiophen-2-yl)-3-piperazin-1-ylpropanenitrile (CID 171306721) is (3R)-3-(5-bromo-4-methylthiophen-2-yl)-3-piperazin-1-ylpropanenitrile.
What is the SMILES notation for (3R)-3-(5-bromo-4-methylthiophen-2-yl)-3-piperazin-1-ylpropanenitrile?
The canonical SMILES for (3R)-3-(5-bromo-4-methylthiophen-2-yl)-3-piperazin-1-ylpropanenitrile is Cc1cc([C@@H](CC#N)N2CCNCC2)sc1Br.
What is the InChIKey of (3R)-3-(5-bromo-4-methylthiophen-2-yl)-3-piperazin-1-ylpropanenitrile?
The InChIKey is BYSYIWITJAAMNX-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H16BrN3S/c1-9-8-11(17-12(9)13)10(2-3-14)16-6-4-15-5-7-16/h8,10,15H,2,4-7H2,1H3/t10-/m1/s1.
What are the key properties of (3R)-3-(5-bromo-4-methylthiophen-2-yl)-3-piperazin-1-ylpropanenitrile?
(3R)-3-(5-bromo-4-methylthiophen-2-yl)-3-piperazin-1-ylpropanenitrile has a molecular weight of 314.25 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(5-bromo-4-methylthiophen-2-yl)-3-piperazin-1-ylpropanenitrile is sourced from PubChem (CID 171306721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).