1-[(1S)-3-methyl-1-(5-nitrothiophen-2-yl)but-3-enyl]piperazine;dihydrochloride

C13H21Cl2N3O2S — CID 171284468

IUPAC1-[(1S)-3-methyl-1-(5-nitrothiophen-2-yl)but-3-enyl]piperazine;dihydrochloride
SMILESC=C(C)C[C@@H](c1ccc([N+](=O)[O-])s1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C13H19N3O2S.2ClH/c1-10(2)9-11(15-7-5-14-6-8-15)12-3-4-13(19-12)16(17)18;;/h3-4,11,14H,1,5-9H2,2H3;2*1H/t11-;;/m0../s1
InChIKeySOFWVSYYXBYWAJ-IDMXKUIJSA-N
MW354.30 g/mol
LogP3.41
Rot. Bonds5

About 1-[(1S)-3-methyl-1-(5-nitrothiophen-2-yl)but-3-enyl]piperazine;dihydrochloride

1-[(1S)-3-methyl-1-(5-nitrothiophen-2-yl)but-3-enyl]piperazine;dihydrochloride (PubChem CID 171284468) has the molecular formula C13H21Cl2N3O2S and a molecular weight of 354.30 g/mol. Its IUPAC name is 1-[(1S)-3-methyl-1-(5-nitrothiophen-2-yl)but-3-enyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-3-methyl-1-(5-nitrothiophen-2-yl)but-3-enyl]piperazine;dihydrochloride
PubChem CID171284468
Molecular FormulaC13H21Cl2N3O2S
Molecular Weight354.30 g/mol
Exact Mass353.07
IUPAC Name1-[(1S)-3-methyl-1-(5-nitrothiophen-2-yl)but-3-enyl]piperazine;dihydrochloride
SMILESC=C(C)C[C@@H](c1ccc([N+](=O)[O-])s1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C13H19N3O2S.2ClH/c1-10(2)9-11(15-7-5-14-6-8-15)12-3-4-13(19-12)16(17)18;;/h3-4,11,14H,1,5-9H2,2H3;2*1H/t11-;;/m0../s1
InChIKeySOFWVSYYXBYWAJ-IDMXKUIJSA-N
XLogP3.41
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.30
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(1S)-2-fluoro-1-(5-nitrothiophen-2-yl)ethyl]piperazine;dihydrochloride
CID 171284440
1-[(1S)-2-fluoro-1-(5-nitrothiophen-2-yl)ethyl]piperazine
CID 171284439
1-[(1R)-1-(5-nitrothiophen-2-yl)butyl]piperazine
CID 171297078
1-[(1S)-1-(5-chlorothiophen-2-yl)-3-methylbut-3-enyl]piperazine
CID 171274388
1-[(1R)-3-methyl-1-(5-nitrothiophen-3-yl)but-3-enyl]piperazine
CID 171297049
1-[(1S)-1-(4-chloro-3-nitrophenyl)-3-methylbut-3-enyl]piperazine
CID 171278382
5-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]-3-nitrobenzene-1,2-diol
CID 171274238
3-methyl-6-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]-2-nitrophenol;dihydrochloride
CID 171299193
1-[(1R)-1-(2-chloro-5-nitrophenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171291291
1-[(1R)-1-(4-methoxy-3-nitrophenyl)-3-methylbut-3-enyl]piperazine
CID 171288654
1-[(1S)-1-(4-methoxy-3-nitrophenyl)-3-methylbut-3-enyl]piperazine
CID 171276026
4-fluoro-2-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]-6-nitrophenol
CID 171301792

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-3-methyl-1-(5-nitrothiophen-2-yl)but-3-enyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1S)-3-methyl-1-(5-nitrothiophen-2-yl)but-3-enyl]piperazine;dihydrochloride (CID 171284468) is 1-[(1S)-3-methyl-1-(5-nitrothiophen-2-yl)but-3-enyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1S)-3-methyl-1-(5-nitrothiophen-2-yl)but-3-enyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1S)-3-methyl-1-(5-nitrothiophen-2-yl)but-3-enyl]piperazine;dihydrochloride is C=C(C)C[C@@H](c1ccc([N+](=O)[O-])s1)N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[(1S)-3-methyl-1-(5-nitrothiophen-2-yl)but-3-enyl]piperazine;dihydrochloride?
The InChIKey is SOFWVSYYXBYWAJ-IDMXKUIJSA-N. The full InChI is InChI=1S/C13H19N3O2S.2ClH/c1-10(2)9-11(15-7-5-14-6-8-15)12-3-4-13(19-12)16(17)18;;/h3-4,11,14H,1,5-9H2,2H3;2*1H/t11-;;/m0../s1.
What are the key properties of 1-[(1S)-3-methyl-1-(5-nitrothiophen-2-yl)but-3-enyl]piperazine;dihydrochloride?
1-[(1S)-3-methyl-1-(5-nitrothiophen-2-yl)but-3-enyl]piperazine;dihydrochloride has a molecular weight of 354.30 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-3-methyl-1-(5-nitrothiophen-2-yl)but-3-enyl]piperazine;dihydrochloride is sourced from PubChem (CID 171284468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).