1-[(1S)-1-(3-bromothiophen-2-yl)pent-4-enyl]piperazine;dihydrochloride

C13H21BrCl2N2S — CID 171281061

IUPAC1-[(1S)-1-(3-bromothiophen-2-yl)pent-4-enyl]piperazine;dihydrochloride
SMILESC=CCC[C@@H](c1sccc1Br)N1CCNCC1.Cl.Cl
InChIInChI=1S/C13H19BrN2S.2ClH/c1-2-3-4-12(13-11(14)5-10-17-13)16-8-6-15-7-9-16;;/h2,5,10,12,15H,1,3-4,6-9H2;2*1H/t12-;;/m0../s1
InChIKeyMEPLHMJYVPJVSB-LTCKWSDVSA-N
MW388.20 g/mol
LogP4.27
Rot. Bonds5

About 1-[(1S)-1-(3-bromothiophen-2-yl)pent-4-enyl]piperazine;dihydrochloride

1-[(1S)-1-(3-bromothiophen-2-yl)pent-4-enyl]piperazine;dihydrochloride (PubChem CID 171281061) has the molecular formula C13H21BrCl2N2S and a molecular weight of 388.20 g/mol. Its IUPAC name is 1-[(1S)-1-(3-bromothiophen-2-yl)pent-4-enyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-(3-bromothiophen-2-yl)pent-4-enyl]piperazine;dihydrochloride
PubChem CID171281061
Molecular FormulaC13H21BrCl2N2S
Molecular Weight388.20 g/mol
Exact Mass386.00
IUPAC Name1-[(1S)-1-(3-bromothiophen-2-yl)pent-4-enyl]piperazine;dihydrochloride
SMILESC=CCC[C@@H](c1sccc1Br)N1CCNCC1.Cl.Cl
InChIInChI=1S/C13H19BrN2S.2ClH/c1-2-3-4-12(13-11(14)5-10-17-13)16-8-6-15-7-9-16;;/h2,5,10,12,15H,1,3-4,6-9H2;2*1H/t12-;;/m0../s1
InChIKeyMEPLHMJYVPJVSB-LTCKWSDVSA-N
XLogP4.27
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.20
LogP ≤ 54.27
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-(4-bromo-3-fluorophenyl)pent-4-enyl]piperazine;dihydrochloride
CID 171287878
1-[(1R)-1-(4-bromothiophen-2-yl)pent-4-enyl]piperazine
CID 171285422
1-[(1R)-1-(2,5-dibromophenyl)pent-4-enyl]piperazine;dihydrochloride
CID 171296249
1-[(1S)-1-(4-bromophenyl)pent-4-enyl]piperazine
CID 171273720
1-[(1R)-1-(3-chlorothiophen-2-yl)but-3-enyl]piperazine;dihydrochloride
CID 171288856
1-[(1S)-1-(2-bromo-4-fluorophenyl)pent-4-enyl]piperazine
CID 171274875
3-bromo-6-chloro-2-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride
CID 171297712
6-amino-3-bromo-2-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride
CID 171297552
1-[(1R)-1-(2-chloro-3-pyridinyl)pent-4-enyl]piperazine;dihydrochloride
CID 171285782
2,4-dibromo-6-[(1R)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride
CID 171284800
4-bromo-2-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride
CID 171272892
4-bromo-2-hydroxy-3-[(1S)-1-piperazin-1-ylpent-4-enyl]benzonitrile
CID 171298950

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(3-bromothiophen-2-yl)pent-4-enyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1S)-1-(3-bromothiophen-2-yl)pent-4-enyl]piperazine;dihydrochloride (CID 171281061) is 1-[(1S)-1-(3-bromothiophen-2-yl)pent-4-enyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1S)-1-(3-bromothiophen-2-yl)pent-4-enyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1S)-1-(3-bromothiophen-2-yl)pent-4-enyl]piperazine;dihydrochloride is C=CCC[C@@H](c1sccc1Br)N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[(1S)-1-(3-bromothiophen-2-yl)pent-4-enyl]piperazine;dihydrochloride?
The InChIKey is MEPLHMJYVPJVSB-LTCKWSDVSA-N. The full InChI is InChI=1S/C13H19BrN2S.2ClH/c1-2-3-4-12(13-11(14)5-10-17-13)16-8-6-15-7-9-16;;/h2,5,10,12,15H,1,3-4,6-9H2;2*1H/t12-;;/m0../s1.
What are the key properties of 1-[(1S)-1-(3-bromothiophen-2-yl)pent-4-enyl]piperazine;dihydrochloride?
1-[(1S)-1-(3-bromothiophen-2-yl)pent-4-enyl]piperazine;dihydrochloride has a molecular weight of 388.20 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(3-bromothiophen-2-yl)pent-4-enyl]piperazine;dihydrochloride is sourced from PubChem (CID 171281061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).