1-[(1R)-1-(5-nitrothiophen-2-yl)butyl]piperazine

C12H19N3O2S — CID 171297078

IUPAC1-[(1R)-1-(5-nitrothiophen-2-yl)butyl]piperazine
SMILESCCC[C@H](c1ccc([N+](=O)[O-])s1)N1CCNCC1
InChIInChI=1S/C12H19N3O2S/c1-2-3-10(14-8-6-13-7-9-14)11-4-5-12(18-11)15(16)17/h4-5,10,13H,2-3,6-9H2,1H3/t10-/m1/s1
InChIKeyRKRUIWMASDFWJM-SNVBAGLBSA-N
MW269.37 g/mol
LogP2.40
Rot. Bonds5

About 1-[(1R)-1-(5-nitrothiophen-2-yl)butyl]piperazine

1-[(1R)-1-(5-nitrothiophen-2-yl)butyl]piperazine (PubChem CID 171297078) has the molecular formula C12H19N3O2S and a molecular weight of 269.37 g/mol. Its IUPAC name is 1-[(1R)-1-(5-nitrothiophen-2-yl)butyl]piperazine.

Molecular Properties

Compound Name1-[(1R)-1-(5-nitrothiophen-2-yl)butyl]piperazine
PubChem CID171297078
Molecular FormulaC12H19N3O2S
Molecular Weight269.37 g/mol
Exact Mass269.12
IUPAC Name1-[(1R)-1-(5-nitrothiophen-2-yl)butyl]piperazine
SMILESCCC[C@H](c1ccc([N+](=O)[O-])s1)N1CCNCC1
InChIInChI=1S/C12H19N3O2S/c1-2-3-10(14-8-6-13-7-9-14)11-4-5-12(18-11)15(16)17/h4-5,10,13H,2-3,6-9H2,1H3/t10-/m1/s1
InChIKeyRKRUIWMASDFWJM-SNVBAGLBSA-N
XLogP2.40
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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
CID 171284439
1-[(1S)-2-fluoro-1-(5-nitrothiophen-2-yl)ethyl]piperazine;dihydrochloride
CID 171284440
1-[(1S)-3-methyl-1-(5-nitrothiophen-2-yl)but-3-enyl]piperazine;dihydrochloride
CID 171284468
1-[(1S)-1-(5-fluoro-2-nitrophenyl)butyl]piperazine
CID 171278161
4-nitro-3-[(1S)-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171278453
1-[(1S)-1-(5-chloro-2-nitrophenyl)butyl]piperazine;dihydrochloride
CID 171278413
2-nitro-4-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171286533
1-[(1R)-1-(5-chlorothiophen-2-yl)pentyl]piperazine
CID 171307470
1-[(1R)-1-(2-fluoro-5-nitrophenyl)butyl]piperazine
CID 171290746
1-[(1S)-1-(5-bromo-4-methylthiophen-2-yl)butyl]piperazine;dihydrochloride
CID 171276319
2-(1,4-diazepan-1-yl)-2-(5-nitrothiophen-2-yl)acetonitrile
CID 84757769
1-[(1R)-1-(2-fluoro-5-nitrophenyl)butyl]piperazine;dihydrochloride
CID 171290747

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(5-nitrothiophen-2-yl)butyl]piperazine?
The IUPAC name of 1-[(1R)-1-(5-nitrothiophen-2-yl)butyl]piperazine (CID 171297078) is 1-[(1R)-1-(5-nitrothiophen-2-yl)butyl]piperazine.
What is the SMILES notation for 1-[(1R)-1-(5-nitrothiophen-2-yl)butyl]piperazine?
The canonical SMILES for 1-[(1R)-1-(5-nitrothiophen-2-yl)butyl]piperazine is CCC[C@H](c1ccc([N+](=O)[O-])s1)N1CCNCC1.
What is the InChIKey of 1-[(1R)-1-(5-nitrothiophen-2-yl)butyl]piperazine?
The InChIKey is RKRUIWMASDFWJM-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H19N3O2S/c1-2-3-10(14-8-6-13-7-9-14)11-4-5-12(18-11)15(16)17/h4-5,10,13H,2-3,6-9H2,1H3/t10-/m1/s1.
What are the key properties of 1-[(1R)-1-(5-nitrothiophen-2-yl)butyl]piperazine?
1-[(1R)-1-(5-nitrothiophen-2-yl)butyl]piperazine has a molecular weight of 269.37 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(5-nitrothiophen-2-yl)butyl]piperazine is sourced from PubChem (CID 171297078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).