1-[(1R)-1-(5-bromo-4-methylthiophen-2-yl)pent-4-enyl]piperazine

C14H21BrN2S — CID 171288951

IUPAC1-[(1R)-1-(5-bromo-4-methylthiophen-2-yl)pent-4-enyl]piperazine
SMILESC=CCC[C@H](c1cc(C)c(Br)s1)N1CCNCC1
InChIInChI=1S/C14H21BrN2S/c1-3-4-5-12(17-8-6-16-7-9-17)13-10-11(2)14(15)18-13/h3,10,12,16H,1,4-9H2,2H3/t12-/m1/s1
InChIKeyJITXJGZKZLJZAO-GFCCVEGCSA-N
MW329.31 g/mol
LogP3.73
Rot. Bonds5

About 1-[(1R)-1-(5-bromo-4-methylthiophen-2-yl)pent-4-enyl]piperazine

1-[(1R)-1-(5-bromo-4-methylthiophen-2-yl)pent-4-enyl]piperazine (PubChem CID 171288951) has the molecular formula C14H21BrN2S and a molecular weight of 329.31 g/mol. Its IUPAC name is 1-[(1R)-1-(5-bromo-4-methylthiophen-2-yl)pent-4-enyl]piperazine.

Molecular Properties

Compound Name1-[(1R)-1-(5-bromo-4-methylthiophen-2-yl)pent-4-enyl]piperazine
PubChem CID171288951
Molecular FormulaC14H21BrN2S
Molecular Weight329.31 g/mol
Exact Mass328.06
IUPAC Name1-[(1R)-1-(5-bromo-4-methylthiophen-2-yl)pent-4-enyl]piperazine
SMILESC=CCC[C@H](c1cc(C)c(Br)s1)N1CCNCC1
InChIInChI=1S/C14H21BrN2S/c1-3-4-5-12(17-8-6-16-7-9-17)13-10-11(2)14(15)18-13/h3,10,12,16H,1,4-9H2,2H3/t12-/m1/s1
InChIKeyJITXJGZKZLJZAO-GFCCVEGCSA-N
XLogP3.73
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[(1R)-1-(5-bromo-4-methylthiophen-2-yl)but-3-enyl]piperazine
CID 171288927
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)-4,4,4-trifluorobutyl]piperazine;dihydrochloride
CID 171303559
1-[(1S)-1-(5-bromo-4-methylthiophen-2-yl)hexyl]piperazine
CID 171308979
1-[(1S)-1-(5-bromo-4-methylthiophen-2-yl)hexyl]piperazine;dihydrochloride
CID 171308980
1-[(1R)-1-(4-bromothiophen-2-yl)pent-4-enyl]piperazine
CID 171285422
(3R)-3-(5-bromo-4-methylthiophen-2-yl)-3-piperazin-1-ylpropanenitrile
CID 171306721
1-[(1S)-1-(5-bromo-4-methylthiophen-2-yl)prop-2-enyl]piperazine;dihydrochloride
CID 171276296
4-bromo-2-methyl-6-[(1R)-1-piperazin-1-ylpent-4-enyl]phenol
CID 171300750
1-[(1R)-1-(2,4,6-trimethylphenyl)pent-4-enyl]piperazine;dihydrochloride
CID 171290601
1-[(1R)-1-(2,4-dimethylphenyl)pent-4-enyl]piperazine;dihydrochloride
CID 171294885

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(5-bromo-4-methylthiophen-2-yl)pent-4-enyl]piperazine?
The IUPAC name of 1-[(1R)-1-(5-bromo-4-methylthiophen-2-yl)pent-4-enyl]piperazine (CID 171288951) is 1-[(1R)-1-(5-bromo-4-methylthiophen-2-yl)pent-4-enyl]piperazine.
What is the SMILES notation for 1-[(1R)-1-(5-bromo-4-methylthiophen-2-yl)pent-4-enyl]piperazine?
The canonical SMILES for 1-[(1R)-1-(5-bromo-4-methylthiophen-2-yl)pent-4-enyl]piperazine is C=CCC[C@H](c1cc(C)c(Br)s1)N1CCNCC1.
What is the InChIKey of 1-[(1R)-1-(5-bromo-4-methylthiophen-2-yl)pent-4-enyl]piperazine?
The InChIKey is JITXJGZKZLJZAO-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H21BrN2S/c1-3-4-5-12(17-8-6-16-7-9-17)13-10-11(2)14(15)18-13/h3,10,12,16H,1,4-9H2,2H3/t12-/m1/s1.
What are the key properties of 1-[(1R)-1-(5-bromo-4-methylthiophen-2-yl)pent-4-enyl]piperazine?
1-[(1R)-1-(5-bromo-4-methylthiophen-2-yl)pent-4-enyl]piperazine has a molecular weight of 329.31 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(5-bromo-4-methylthiophen-2-yl)pent-4-enyl]piperazine is sourced from PubChem (CID 171288951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).