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

C13H21N3O2S — CID 171297043

IUPAC1-[(1R)-3-methyl-1-(5-nitrothiophen-3-yl)butyl]piperazine
SMILESCC(C)C[C@H](c1csc([N+](=O)[O-])c1)N1CCNCC1
InChIInChI=1S/C13H21N3O2S/c1-10(2)7-12(15-5-3-14-4-6-15)11-8-13(16(17)18)19-9-11/h8-10,12,14H,3-7H2,1-2H3/t12-/m1/s1
InChIKeyNPANXYAWIUKSJL-GFCCVEGCSA-N
MW283.40 g/mol
LogP2.65
Rot. Bonds5

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

1-[(1R)-3-methyl-1-(5-nitrothiophen-3-yl)butyl]piperazine (PubChem CID 171297043) has the molecular formula C13H21N3O2S and a molecular weight of 283.40 g/mol. Its IUPAC name is 1-[(1R)-3-methyl-1-(5-nitrothiophen-3-yl)butyl]piperazine.

Molecular Properties

Compound Name1-[(1R)-3-methyl-1-(5-nitrothiophen-3-yl)butyl]piperazine
PubChem CID171297043
Molecular FormulaC13H21N3O2S
Molecular Weight283.40 g/mol
Exact Mass283.14
IUPAC Name1-[(1R)-3-methyl-1-(5-nitrothiophen-3-yl)butyl]piperazine
SMILESCC(C)C[C@H](c1csc([N+](=O)[O-])c1)N1CCNCC1
InChIInChI=1S/C13H21N3O2S/c1-10(2)7-12(15-5-3-14-4-6-15)11-8-13(16(17)18)19-9-11/h8-10,12,14H,3-7H2,1-2H3/t12-/m1/s1
InChIKeyNPANXYAWIUKSJL-GFCCVEGCSA-N
XLogP2.65
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 52.65
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-[(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-[(1S)-2-cyclopropyl-1-(5-nitrothiophen-3-yl)ethyl]piperazine
CID 171284420
1-[(1R)-4,4,4-trifluoro-1-(5-nitrothiophen-3-yl)butyl]piperazine;dihydrochloride
CID 171304179
1-[(1S)-1-(5-nitrothiophen-3-yl)prop-2-enyl]piperazine
CID 171284394
1-[(1S)-1-(4-bromo-3-nitrophenyl)-3-methylbutyl]piperazine
CID 171278297
1-[(R)-(5-nitrothiophen-3-yl)-thiophen-2-ylmethyl]piperazine;dihydrochloride
CID 171284413
1-[(1S)-1-(4,5-dimethoxy-2-nitrophenyl)-3-methylbutyl]piperazine;dihydrochloride
CID 171282455
1-[(1S)-1-(4-bromothiophen-2-yl)-3-methylbutyl]piperazine;dihydrochloride
CID 171272791
1-[(1R)-1-(5-fluoro-2-nitrophenyl)-3-methylbutyl]piperazine;dihydrochloride
CID 171290791
4-fluoro-2-[(1R)-3-methyl-1-piperazin-1-ylbutyl]-6-nitrophenol
CID 171301786

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-3-methyl-1-(5-nitrothiophen-3-yl)butyl]piperazine?
The IUPAC name of 1-[(1R)-3-methyl-1-(5-nitrothiophen-3-yl)butyl]piperazine (CID 171297043) is 1-[(1R)-3-methyl-1-(5-nitrothiophen-3-yl)butyl]piperazine.
What is the SMILES notation for 1-[(1R)-3-methyl-1-(5-nitrothiophen-3-yl)butyl]piperazine?
The canonical SMILES for 1-[(1R)-3-methyl-1-(5-nitrothiophen-3-yl)butyl]piperazine is CC(C)C[C@H](c1csc([N+](=O)[O-])c1)N1CCNCC1.
What is the InChIKey of 1-[(1R)-3-methyl-1-(5-nitrothiophen-3-yl)butyl]piperazine?
The InChIKey is NPANXYAWIUKSJL-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H21N3O2S/c1-10(2)7-12(15-5-3-14-4-6-15)11-8-13(16(17)18)19-9-11/h8-10,12,14H,3-7H2,1-2H3/t12-/m1/s1.
What are the key properties of 1-[(1R)-3-methyl-1-(5-nitrothiophen-3-yl)butyl]piperazine?
1-[(1R)-3-methyl-1-(5-nitrothiophen-3-yl)butyl]piperazine has a molecular weight of 283.40 g/mol, XLogP of 2.65, 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)butyl]piperazine is sourced from PubChem (CID 171297043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).