1-[(1R)-3-methyl-1-(5-nitrothiophen-3-yl)but-3-enyl]piperazine

C13H19N3O2S — CID 171297049

IUPAC1-[(1R)-3-methyl-1-(5-nitrothiophen-3-yl)but-3-enyl]piperazine
SMILESC=C(C)C[C@H](c1csc([N+](=O)[O-])c1)N1CCNCC1
InChIInChI=1S/C13H19N3O2S/c1-10(2)7-12(15-5-3-14-4-6-15)11-8-13(16(17)18)19-9-11/h8-9,12,14H,1,3-7H2,2H3/t12-/m1/s1
InChIKeyYHEBIDSTRXENBT-GFCCVEGCSA-N
MW281.38 g/mol
LogP2.57
Rot. Bonds5

About 1-[(1R)-3-methyl-1-(5-nitrothiophen-3-yl)but-3-enyl]piperazine

1-[(1R)-3-methyl-1-(5-nitrothiophen-3-yl)but-3-enyl]piperazine (PubChem CID 171297049) has the molecular formula C13H19N3O2S and a molecular weight of 281.38 g/mol. Its IUPAC name is 1-[(1R)-3-methyl-1-(5-nitrothiophen-3-yl)but-3-enyl]piperazine.

Molecular Properties

Compound Name1-[(1R)-3-methyl-1-(5-nitrothiophen-3-yl)but-3-enyl]piperazine
PubChem CID171297049
Molecular FormulaC13H19N3O2S
Molecular Weight281.38 g/mol
Exact Mass281.12
IUPAC Name1-[(1R)-3-methyl-1-(5-nitrothiophen-3-yl)but-3-enyl]piperazine
SMILESC=C(C)C[C@H](c1csc([N+](=O)[O-])c1)N1CCNCC1
InChIInChI=1S/C13H19N3O2S/c1-10(2)7-12(15-5-3-14-4-6-15)11-8-13(16(17)18)19-9-11/h8-9,12,14H,1,3-7H2,2H3/t12-/m1/s1
InChIKeyYHEBIDSTRXENBT-GFCCVEGCSA-N
XLogP2.57
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 52.57
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-[(1R)-3-methyl-1-(5-nitrothiophen-3-yl)butyl]piperazine
CID 171297043
(3S)-3-(5-nitrothiophen-3-yl)-3-piperazin-1-ylpropanenitrile
CID 171306463
(3R)-3-(5-nitrothiophen-3-yl)-3-piperazin-1-ylpropanenitrile
CID 171307208
1-[(1S)-2-cyclopropyl-1-(5-nitrothiophen-3-yl)ethyl]piperazine
CID 171284420
1-[(1S)-3-methyl-1-(5-nitrothiophen-2-yl)but-3-enyl]piperazine;dihydrochloride
CID 171284468
1-[(1R)-4,4,4-trifluoro-1-(5-nitrothiophen-3-yl)butyl]piperazine;dihydrochloride
CID 171304179
5-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]-3-nitrobenzene-1,2-diol
CID 171274238
1-[(1S)-1-(4-chloro-3-nitrophenyl)-3-methylbut-3-enyl]piperazine
CID 171278382
1-[(1S)-1-(5-nitrothiophen-3-yl)prop-2-enyl]piperazine
CID 171284394
1-[(1S)-1-(4-methoxy-3-nitrophenyl)-3-methylbut-3-enyl]piperazine
CID 171276026
1-[(1R)-1-(4-methoxy-3-nitrophenyl)-3-methylbut-3-enyl]piperazine
CID 171288654
5-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]benzene-1,3-diol;dihydrochloride
CID 171273875

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-3-methyl-1-(5-nitrothiophen-3-yl)but-3-enyl]piperazine?
The IUPAC name of 1-[(1R)-3-methyl-1-(5-nitrothiophen-3-yl)but-3-enyl]piperazine (CID 171297049) is 1-[(1R)-3-methyl-1-(5-nitrothiophen-3-yl)but-3-enyl]piperazine.
What is the SMILES notation for 1-[(1R)-3-methyl-1-(5-nitrothiophen-3-yl)but-3-enyl]piperazine?
The canonical SMILES for 1-[(1R)-3-methyl-1-(5-nitrothiophen-3-yl)but-3-enyl]piperazine is C=C(C)C[C@H](c1csc([N+](=O)[O-])c1)N1CCNCC1.
What is the InChIKey of 1-[(1R)-3-methyl-1-(5-nitrothiophen-3-yl)but-3-enyl]piperazine?
The InChIKey is YHEBIDSTRXENBT-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H19N3O2S/c1-10(2)7-12(15-5-3-14-4-6-15)11-8-13(16(17)18)19-9-11/h8-9,12,14H,1,3-7H2,2H3/t12-/m1/s1.
What are the key properties of 1-[(1R)-3-methyl-1-(5-nitrothiophen-3-yl)but-3-enyl]piperazine?
1-[(1R)-3-methyl-1-(5-nitrothiophen-3-yl)but-3-enyl]piperazine has a molecular weight of 281.38 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-3-methyl-1-(5-nitrothiophen-3-yl)but-3-enyl]piperazine is sourced from PubChem (CID 171297049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).