1-[(1S)-1-(5-nitrothiophen-3-yl)prop-2-enyl]piperazine

C11H15N3O2S — CID 171284394

IUPAC1-[(1S)-1-(5-nitrothiophen-3-yl)prop-2-enyl]piperazine
SMILESC=C[C@@H](c1csc([N+](=O)[O-])c1)N1CCNCC1
InChIInChI=1S/C11H15N3O2S/c1-2-10(13-5-3-12-4-6-13)9-7-11(14(15)16)17-8-9/h2,7-8,10,12H,1,3-6H2/t10-/m0/s1
InChIKeyXKLMQGNTYJLIDH-JTQLQIEISA-N
MW253.33 g/mol
LogP1.79
Rot. Bonds4

About 1-[(1S)-1-(5-nitrothiophen-3-yl)prop-2-enyl]piperazine

1-[(1S)-1-(5-nitrothiophen-3-yl)prop-2-enyl]piperazine (PubChem CID 171284394) has the molecular formula C11H15N3O2S and a molecular weight of 253.33 g/mol. Its IUPAC name is 1-[(1S)-1-(5-nitrothiophen-3-yl)prop-2-enyl]piperazine.

Molecular Properties

Compound Name1-[(1S)-1-(5-nitrothiophen-3-yl)prop-2-enyl]piperazine
PubChem CID171284394
Molecular FormulaC11H15N3O2S
Molecular Weight253.33 g/mol
Exact Mass253.09
IUPAC Name1-[(1S)-1-(5-nitrothiophen-3-yl)prop-2-enyl]piperazine
SMILESC=C[C@@H](c1csc([N+](=O)[O-])c1)N1CCNCC1
InChIInChI=1S/C11H15N3O2S/c1-2-10(13-5-3-12-4-6-13)9-7-11(14(15)16)17-8-9/h2,7-8,10,12H,1,3-6H2/t10-/m0/s1
InChIKeyXKLMQGNTYJLIDH-JTQLQIEISA-N
XLogP1.79
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.33
LogP ≤ 51.79
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-cyclopropyl-1-(5-nitrothiophen-3-yl)ethyl]piperazine
CID 171284420
1-[(1R)-3-methyl-1-(5-nitrothiophen-3-yl)butyl]piperazine
CID 171297043
1-[(1R)-3-methyl-1-(5-nitrothiophen-3-yl)but-3-enyl]piperazine
CID 171297049
(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-[(R)-(5-nitrothiophen-3-yl)-thiophen-2-ylmethyl]piperazine;dihydrochloride
CID 171284413
1-[(1R)-4,4,4-trifluoro-1-(5-nitrothiophen-3-yl)butyl]piperazine;dihydrochloride
CID 171304179
1-[(1S)-1-(4-chloro-3-nitrophenyl)prop-2-enyl]piperazine
CID 171278348
2-nitro-4-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride
CID 171273881
1-[(1S)-1-(5-fluoro-2-nitrophenyl)prop-2-enyl]piperazine
CID 171278137
1-[(1R)-1-(3,5-dichlorophenyl)prop-2-enyl]piperazine
CID 171288389
1-[(1R)-1-(4-methylsulfonylphenyl)prop-2-enyl]piperazine;dihydrochloride
CID 171285322

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(5-nitrothiophen-3-yl)prop-2-enyl]piperazine?
The IUPAC name of 1-[(1S)-1-(5-nitrothiophen-3-yl)prop-2-enyl]piperazine (CID 171284394) is 1-[(1S)-1-(5-nitrothiophen-3-yl)prop-2-enyl]piperazine.
What is the SMILES notation for 1-[(1S)-1-(5-nitrothiophen-3-yl)prop-2-enyl]piperazine?
The canonical SMILES for 1-[(1S)-1-(5-nitrothiophen-3-yl)prop-2-enyl]piperazine is C=C[C@@H](c1csc([N+](=O)[O-])c1)N1CCNCC1.
What is the InChIKey of 1-[(1S)-1-(5-nitrothiophen-3-yl)prop-2-enyl]piperazine?
The InChIKey is XKLMQGNTYJLIDH-JTQLQIEISA-N. The full InChI is InChI=1S/C11H15N3O2S/c1-2-10(13-5-3-12-4-6-13)9-7-11(14(15)16)17-8-9/h2,7-8,10,12H,1,3-6H2/t10-/m0/s1.
What are the key properties of 1-[(1S)-1-(5-nitrothiophen-3-yl)prop-2-enyl]piperazine?
1-[(1S)-1-(5-nitrothiophen-3-yl)prop-2-enyl]piperazine has a molecular weight of 253.33 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(5-nitrothiophen-3-yl)prop-2-enyl]piperazine is sourced from PubChem (CID 171284394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).