1-[(1S)-1-(5-bromo-4-methylthiophen-2-yl)hexyl]piperazine;dihydrochloride

C15H27BrCl2N2S — CID 171308980

IUPAC1-[(1S)-1-(5-bromo-4-methylthiophen-2-yl)hexyl]piperazine;dihydrochloride
SMILESCCCCC[C@@H](c1cc(C)c(Br)s1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C15H25BrN2S.2ClH/c1-3-4-5-6-13(18-9-7-17-8-10-18)14-11-12(2)15(16)19-14;;/h11,13,17H,3-10H2,1-2H3;2*1H/t13-;;/m0../s1
InChIKeyCYVQNQBXTGFCNS-GXKRWWSZSA-N
MW418.27 g/mol
LogP5.19
Rot. Bonds6

About 1-[(1S)-1-(5-bromo-4-methylthiophen-2-yl)hexyl]piperazine;dihydrochloride

1-[(1S)-1-(5-bromo-4-methylthiophen-2-yl)hexyl]piperazine;dihydrochloride (PubChem CID 171308980) has the molecular formula C15H27BrCl2N2S and a molecular weight of 418.27 g/mol. Its IUPAC name is 1-[(1S)-1-(5-bromo-4-methylthiophen-2-yl)hexyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-(5-bromo-4-methylthiophen-2-yl)hexyl]piperazine;dihydrochloride
PubChem CID171308980
Molecular FormulaC15H27BrCl2N2S
Molecular Weight418.27 g/mol
Exact Mass416.05
IUPAC Name1-[(1S)-1-(5-bromo-4-methylthiophen-2-yl)hexyl]piperazine;dihydrochloride
SMILESCCCCC[C@@H](c1cc(C)c(Br)s1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C15H25BrN2S.2ClH/c1-3-4-5-6-13(18-9-7-17-8-10-18)14-11-12(2)15(16)19-14;;/h11,13,17H,3-10H2,1-2H3;2*1H/t13-;;/m0../s1
InChIKeyCYVQNQBXTGFCNS-GXKRWWSZSA-N
XLogP5.19
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.27
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(1S)-1-(5-bromo-4-methylthiophen-2-yl)hexyl]piperazine
CID 171308979
1-[(1S)-1-(5-bromo-4-methylthiophen-2-yl)butyl]piperazine;dihydrochloride
CID 171276319
1-[(1R)-1-(5-bromo-4-methylthiophen-2-yl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride
CID 171303559
1-[(1R)-1-(5-bromo-4-methylthiophen-2-yl)-4-methylpentyl]piperazine
CID 171310839
1-[(1R)-1-(5-bromo-4-methylthiophen-2-yl)pent-4-enyl]piperazine
CID 171288951
(3R)-3-(5-bromo-4-methylthiophen-2-yl)-3-piperazin-1-ylpropanenitrile
CID 171306721
1-[(1R)-1-(5-bromo-4-methylthiophen-2-yl)but-3-enyl]piperazine
CID 171288927
1-[(1R)-1-thiophen-2-ylpentyl]piperazine;dihydrochloride
CID 171308182
1-[(1S)-1-thiophen-2-ylpentyl]piperazine
CID 171309479
1-[(1S)-1-(5-bromo-4-methylthiophen-2-yl)prop-2-enyl]piperazine;dihydrochloride
CID 171276296
1-[(1R)-1-(5-chlorothiophen-2-yl)pentyl]piperazine
CID 171307470
2,6-dimethyl-4-[(1R)-1-piperazin-1-ylpentyl]phenol;dihydrochloride
CID 171307810

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(5-bromo-4-methylthiophen-2-yl)hexyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1S)-1-(5-bromo-4-methylthiophen-2-yl)hexyl]piperazine;dihydrochloride (CID 171308980) is 1-[(1S)-1-(5-bromo-4-methylthiophen-2-yl)hexyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1S)-1-(5-bromo-4-methylthiophen-2-yl)hexyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1S)-1-(5-bromo-4-methylthiophen-2-yl)hexyl]piperazine;dihydrochloride is CCCCC[C@@H](c1cc(C)c(Br)s1)N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[(1S)-1-(5-bromo-4-methylthiophen-2-yl)hexyl]piperazine;dihydrochloride?
The InChIKey is CYVQNQBXTGFCNS-GXKRWWSZSA-N. The full InChI is InChI=1S/C15H25BrN2S.2ClH/c1-3-4-5-6-13(18-9-7-17-8-10-18)14-11-12(2)15(16)19-14;;/h11,13,17H,3-10H2,1-2H3;2*1H/t13-;;/m0../s1.
What are the key properties of 1-[(1S)-1-(5-bromo-4-methylthiophen-2-yl)hexyl]piperazine;dihydrochloride?
1-[(1S)-1-(5-bromo-4-methylthiophen-2-yl)hexyl]piperazine;dihydrochloride has a molecular weight of 418.27 g/mol, XLogP of 5.19, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(5-bromo-4-methylthiophen-2-yl)hexyl]piperazine;dihydrochloride is sourced from PubChem (CID 171308980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).