1-[(1S)-1-(1-benzothiophen-3-yl)-3-methylbut-3-enyl]piperazine;dihydrochloride

C17H24Cl2N2S — CID 171277623

IUPAC1-[(1S)-1-(1-benzothiophen-3-yl)-3-methylbut-3-enyl]piperazine;dihydrochloride
SMILESC=C(C)C[C@@H](c1csc2ccccc12)N1CCNCC1.Cl.Cl
InChIInChI=1S/C17H22N2S.2ClH/c1-13(2)11-16(19-9-7-18-8-10-19)15-12-20-17-6-4-3-5-14(15)17;;/h3-6,12,16,18H,1,7-11H2,2H3;2*1H/t16-;;/m0../s1
InChIKeyMQDZMAJSYWYYRO-SQKCAUCHSA-N
MW359.37 g/mol
LogP4.66
Rot. Bonds4

About 1-[(1S)-1-(1-benzothiophen-3-yl)-3-methylbut-3-enyl]piperazine;dihydrochloride

1-[(1S)-1-(1-benzothiophen-3-yl)-3-methylbut-3-enyl]piperazine;dihydrochloride (PubChem CID 171277623) has the molecular formula C17H24Cl2N2S and a molecular weight of 359.37 g/mol. Its IUPAC name is 1-[(1S)-1-(1-benzothiophen-3-yl)-3-methylbut-3-enyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-(1-benzothiophen-3-yl)-3-methylbut-3-enyl]piperazine;dihydrochloride
PubChem CID171277623
Molecular FormulaC17H24Cl2N2S
Molecular Weight359.37 g/mol
Exact Mass358.10
IUPAC Name1-[(1S)-1-(1-benzothiophen-3-yl)-3-methylbut-3-enyl]piperazine;dihydrochloride
SMILESC=C(C)C[C@@H](c1csc2ccccc12)N1CCNCC1.Cl.Cl
InChIInChI=1S/C17H22N2S.2ClH/c1-13(2)11-16(19-9-7-18-8-10-19)15-12-20-17-6-4-3-5-14(15)17;;/h3-6,12,16,18H,1,7-11H2,2H3;2*1H/t16-;;/m0../s1
InChIKeyMQDZMAJSYWYYRO-SQKCAUCHSA-N
XLogP4.66
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.37
LogP ≤ 54.66
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-[(1S)-1-(1-benzothiophen-3-yl)-2-fluoroethyl]piperazine;dihydrochloride
CID 171290220
1-[(1S)-1-(1-benzothiophen-3-yl)-2-fluoroethyl]piperazine
CID 171290219
1-[(1S)-1-(1-benzothiophen-3-yl)pent-4-enyl]piperazine
CID 171277620
(3R)-3-(1-benzothiophen-3-yl)-3-piperazin-1-ylpropanenitrile
CID 171306801
1-[(1S)-3-methyl-1-phenylbut-3-enyl]piperazine;dihydrochloride
CID 171282917
1-[(1S)-1-anthracen-9-yl-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171272103
4-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]quinoline
CID 171297275
1-[(1R)-1-(2,3-dimethylphenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171288458
1-[(1S)-3-methyl-1-pyren-1-ylbut-3-enyl]piperazine;dihydrochloride
CID 171284535
1-[(1R)-1-(1-benzothiophen-3-yl)-2,2-dimethylpropyl]piperazine
CID 171290243
1-[(1S)-3-methyl-1-[2-(trifluoromethoxy)phenyl]but-3-enyl]piperazine;dihydrochloride
CID 171280487
2-(1-benzothiophen-3-yl)-2-piperazin-1-ylacetic acid
CID 62699815

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(1-benzothiophen-3-yl)-3-methylbut-3-enyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1S)-1-(1-benzothiophen-3-yl)-3-methylbut-3-enyl]piperazine;dihydrochloride (CID 171277623) is 1-[(1S)-1-(1-benzothiophen-3-yl)-3-methylbut-3-enyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1S)-1-(1-benzothiophen-3-yl)-3-methylbut-3-enyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1S)-1-(1-benzothiophen-3-yl)-3-methylbut-3-enyl]piperazine;dihydrochloride is C=C(C)C[C@@H](c1csc2ccccc12)N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[(1S)-1-(1-benzothiophen-3-yl)-3-methylbut-3-enyl]piperazine;dihydrochloride?
The InChIKey is MQDZMAJSYWYYRO-SQKCAUCHSA-N. The full InChI is InChI=1S/C17H22N2S.2ClH/c1-13(2)11-16(19-9-7-18-8-10-19)15-12-20-17-6-4-3-5-14(15)17;;/h3-6,12,16,18H,1,7-11H2,2H3;2*1H/t16-;;/m0../s1.
What are the key properties of 1-[(1S)-1-(1-benzothiophen-3-yl)-3-methylbut-3-enyl]piperazine;dihydrochloride?
1-[(1S)-1-(1-benzothiophen-3-yl)-3-methylbut-3-enyl]piperazine;dihydrochloride has a molecular weight of 359.37 g/mol, XLogP of 4.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(1-benzothiophen-3-yl)-3-methylbut-3-enyl]piperazine;dihydrochloride is sourced from PubChem (CID 171277623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).