(3S)-3-(5-nitrothiophen-3-yl)-3-piperazin-1-ylpropanenitrile

C11H14N4O2S — CID 171306463

IUPAC(3S)-3-(5-nitrothiophen-3-yl)-3-piperazin-1-ylpropanenitrile
SMILESN#CC[C@@H](c1csc([N+](=O)[O-])c1)N1CCNCC1
InChIInChI=1S/C11H14N4O2S/c12-2-1-10(14-5-3-13-4-6-14)9-7-11(15(16)17)18-8-9/h7-8,10,13H,1,3-6H2/t10-/m0/s1
InChIKeyXZBVSZONIANUIK-JTQLQIEISA-N
MW266.33 g/mol
LogP1.52
Rot. Bonds4

About (3S)-3-(5-nitrothiophen-3-yl)-3-piperazin-1-ylpropanenitrile

(3S)-3-(5-nitrothiophen-3-yl)-3-piperazin-1-ylpropanenitrile (PubChem CID 171306463) has the molecular formula C11H14N4O2S and a molecular weight of 266.33 g/mol. Its IUPAC name is (3S)-3-(5-nitrothiophen-3-yl)-3-piperazin-1-ylpropanenitrile.

Molecular Properties

Compound Name(3S)-3-(5-nitrothiophen-3-yl)-3-piperazin-1-ylpropanenitrile
PubChem CID171306463
Molecular FormulaC11H14N4O2S
Molecular Weight266.33 g/mol
Exact Mass266.08
IUPAC Name(3S)-3-(5-nitrothiophen-3-yl)-3-piperazin-1-ylpropanenitrile
SMILESN#CC[C@@H](c1csc([N+](=O)[O-])c1)N1CCNCC1
InChIInChI=1S/C11H14N4O2S/c12-2-1-10(14-5-3-13-4-6-14)9-7-11(15(16)17)18-8-9/h7-8,10,13H,1,3-6H2/t10-/m0/s1
InChIKeyXZBVSZONIANUIK-JTQLQIEISA-N
XLogP1.52
TPSA82.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.33
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (3S)-3-(5-nitrothiophen-3-yl)-3-piperazin-1-ylpropanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R)-3-(5-nitrothiophen-3-yl)-3-piperazin-1-ylpropanenitrile
CID 171307208
1-[(1R)-3-methyl-1-(5-nitrothiophen-3-yl)butyl]piperazine
CID 171297043
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-[(1R)-3-methyl-1-(5-nitrothiophen-3-yl)but-3-enyl]piperazine
CID 171297049
(3R)-3-(3-nitrophenyl)-3-piperazin-1-ylpropanenitrile
CID 171306497
1-[(1S)-1-(5-nitrothiophen-3-yl)prop-2-enyl]piperazine
CID 171284394
(3R)-3-amino-3-(5-nitrothiophen-3-yl)propanenitrile
CID 130987742
1-[(R)-(5-nitrothiophen-3-yl)-thiophen-2-ylmethyl]piperazine;dihydrochloride
CID 171284413
(3S)-3-(5-nitrofuran-2-yl)-3-piperazin-1-ylpropanenitrile
CID 171305766
(3R)-3-(2-chloro-5-nitrophenyl)-3-piperazin-1-ylpropanenitrile
CID 171306863
(3R)-3-(3,5-dichlorophenyl)-3-piperazin-1-ylpropanenitrile
CID 171306693

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(5-nitrothiophen-3-yl)-3-piperazin-1-ylpropanenitrile?
The IUPAC name of (3S)-3-(5-nitrothiophen-3-yl)-3-piperazin-1-ylpropanenitrile (CID 171306463) is (3S)-3-(5-nitrothiophen-3-yl)-3-piperazin-1-ylpropanenitrile.
What is the SMILES notation for (3S)-3-(5-nitrothiophen-3-yl)-3-piperazin-1-ylpropanenitrile?
The canonical SMILES for (3S)-3-(5-nitrothiophen-3-yl)-3-piperazin-1-ylpropanenitrile is N#CC[C@@H](c1csc([N+](=O)[O-])c1)N1CCNCC1.
What is the InChIKey of (3S)-3-(5-nitrothiophen-3-yl)-3-piperazin-1-ylpropanenitrile?
The InChIKey is XZBVSZONIANUIK-JTQLQIEISA-N. The full InChI is InChI=1S/C11H14N4O2S/c12-2-1-10(14-5-3-13-4-6-14)9-7-11(15(16)17)18-8-9/h7-8,10,13H,1,3-6H2/t10-/m0/s1.
What are the key properties of (3S)-3-(5-nitrothiophen-3-yl)-3-piperazin-1-ylpropanenitrile?
(3S)-3-(5-nitrothiophen-3-yl)-3-piperazin-1-ylpropanenitrile has a molecular weight of 266.33 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(5-nitrothiophen-3-yl)-3-piperazin-1-ylpropanenitrile is sourced from PubChem (CID 171306463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).