1-[(1S)-2-cyclopropyl-1-(5-nitrothiophen-3-yl)ethyl]piperazine

C13H19N3O2S — CID 171284420

IUPAC1-[(1S)-2-cyclopropyl-1-(5-nitrothiophen-3-yl)ethyl]piperazine
SMILESO=[N+]([O-])c1cc([C@H](CC2CC2)N2CCNCC2)cs1
InChIInChI=1S/C13H19N3O2S/c17-16(18)13-8-11(9-19-13)12(7-10-1-2-10)15-5-3-14-4-6-15/h8-10,12,14H,1-7H2/t12-/m0/s1
InChIKeyWVNLWDGUHSHZLN-LBPRGKRZSA-N
MW281.38 g/mol
LogP2.40
Rot. Bonds5

About 1-[(1S)-2-cyclopropyl-1-(5-nitrothiophen-3-yl)ethyl]piperazine

1-[(1S)-2-cyclopropyl-1-(5-nitrothiophen-3-yl)ethyl]piperazine (PubChem CID 171284420) has the molecular formula C13H19N3O2S and a molecular weight of 281.38 g/mol. Its IUPAC name is 1-[(1S)-2-cyclopropyl-1-(5-nitrothiophen-3-yl)ethyl]piperazine.

Molecular Properties

Compound Name1-[(1S)-2-cyclopropyl-1-(5-nitrothiophen-3-yl)ethyl]piperazine
PubChem CID171284420
Molecular FormulaC13H19N3O2S
Molecular Weight281.38 g/mol
Exact Mass281.12
IUPAC Name1-[(1S)-2-cyclopropyl-1-(5-nitrothiophen-3-yl)ethyl]piperazine
SMILESO=[N+]([O-])c1cc([C@H](CC2CC2)N2CCNCC2)cs1
InChIInChI=1S/C13H19N3O2S/c17-16(18)13-8-11(9-19-13)12(7-10-1-2-10)15-5-3-14-4-6-15/h8-10,12,14H,1-7H2/t12-/m0/s1
InChIKeyWVNLWDGUHSHZLN-LBPRGKRZSA-N
XLogP2.40
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 ≤ 52.40
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-[(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-[(1R)-4,4,4-trifluoro-1-(5-nitrothiophen-3-yl)butyl]piperazine;dihydrochloride
CID 171304179
1-[(1R)-3-methyl-1-(5-nitrothiophen-3-yl)but-3-enyl]piperazine
CID 171297049
1-[(1S)-1-(5-nitrothiophen-3-yl)prop-2-enyl]piperazine
CID 171284394
1-[(1S)-2-cyclopropyl-1-(2-nitrophenyl)ethyl]piperazine;dihydrochloride
CID 171272643
1-[(R)-(5-nitrothiophen-3-yl)-thiophen-2-ylmethyl]piperazine;dihydrochloride
CID 171284413
1-[(1R)-1-(2-chloro-5-nitrophenyl)-2-cyclopropylethyl]piperazine
CID 171291282
5-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]benzene-1,3-diol;dihydrochloride
CID 171273867
2-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]-4-fluoro-6-nitrophenol
CID 171301784
1-[(1R)-2-cyclopropyl-1-(4-iodophenyl)ethyl]piperazine
CID 171288681

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-2-cyclopropyl-1-(5-nitrothiophen-3-yl)ethyl]piperazine?
The IUPAC name of 1-[(1S)-2-cyclopropyl-1-(5-nitrothiophen-3-yl)ethyl]piperazine (CID 171284420) is 1-[(1S)-2-cyclopropyl-1-(5-nitrothiophen-3-yl)ethyl]piperazine.
What is the SMILES notation for 1-[(1S)-2-cyclopropyl-1-(5-nitrothiophen-3-yl)ethyl]piperazine?
The canonical SMILES for 1-[(1S)-2-cyclopropyl-1-(5-nitrothiophen-3-yl)ethyl]piperazine is O=[N+]([O-])c1cc([C@H](CC2CC2)N2CCNCC2)cs1.
What is the InChIKey of 1-[(1S)-2-cyclopropyl-1-(5-nitrothiophen-3-yl)ethyl]piperazine?
The InChIKey is WVNLWDGUHSHZLN-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H19N3O2S/c17-16(18)13-8-11(9-19-13)12(7-10-1-2-10)15-5-3-14-4-6-15/h8-10,12,14H,1-7H2/t12-/m0/s1.
What are the key properties of 1-[(1S)-2-cyclopropyl-1-(5-nitrothiophen-3-yl)ethyl]piperazine?
1-[(1S)-2-cyclopropyl-1-(5-nitrothiophen-3-yl)ethyl]piperazine has a molecular weight of 281.38 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-[(1S)-2-cyclopropyl-1-(5-nitrothiophen-3-yl)ethyl]piperazine is sourced from PubChem (CID 171284420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).