1-ethyl-N-[(5-nitrothiophen-3-yl)methyl]piperidin-4-amine

C12H19N3O2S — CID 54917083

IUPAC1-ethyl-N-[(5-nitrothiophen-3-yl)methyl]piperidin-4-amine
SMILESCCN1CCC(NCc2csc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C12H19N3O2S/c1-2-14-5-3-11(4-6-14)13-8-10-7-12(15(16)17)18-9-10/h7,9,11,13H,2-6,8H2,1H3
InChIKeyQIRZUWICXMZYNN-UHFFFAOYSA-N
MW269.37 g/mol
LogP2.23
Rot. Bonds5

About 1-ethyl-N-[(5-nitrothiophen-3-yl)methyl]piperidin-4-amine

1-ethyl-N-[(5-nitrothiophen-3-yl)methyl]piperidin-4-amine (PubChem CID 54917083) has the molecular formula C12H19N3O2S and a molecular weight of 269.37 g/mol. Its IUPAC name is 1-ethyl-N-[(5-nitrothiophen-3-yl)methyl]piperidin-4-amine.

Molecular Properties

Compound Name1-ethyl-N-[(5-nitrothiophen-3-yl)methyl]piperidin-4-amine
PubChem CID54917083
Molecular FormulaC12H19N3O2S
Molecular Weight269.37 g/mol
Exact Mass269.12
IUPAC Name1-ethyl-N-[(5-nitrothiophen-3-yl)methyl]piperidin-4-amine
SMILESCCN1CCC(NCc2csc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C12H19N3O2S/c1-2-14-5-3-11(4-6-14)13-8-10-7-12(15(16)17)18-9-10/h7,9,11,13H,2-6,8H2,1H3
InChIKeyQIRZUWICXMZYNN-UHFFFAOYSA-N
XLogP2.23
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 ≤ 52.23
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'}

Analyze 1-ethyl-N-[(5-nitrothiophen-3-yl)methyl]piperidin-4-amine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-[(5-nitrothiophen-3-yl)methyl]piperidin-4-amine?
The IUPAC name of 1-ethyl-N-[(5-nitrothiophen-3-yl)methyl]piperidin-4-amine (CID 54917083) is 1-ethyl-N-[(5-nitrothiophen-3-yl)methyl]piperidin-4-amine.
What is the SMILES notation for 1-ethyl-N-[(5-nitrothiophen-3-yl)methyl]piperidin-4-amine?
The canonical SMILES for 1-ethyl-N-[(5-nitrothiophen-3-yl)methyl]piperidin-4-amine is CCN1CCC(NCc2csc([N+](=O)[O-])c2)CC1.
What is the InChIKey of 1-ethyl-N-[(5-nitrothiophen-3-yl)methyl]piperidin-4-amine?
The InChIKey is QIRZUWICXMZYNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2S/c1-2-14-5-3-11(4-6-14)13-8-10-7-12(15(16)17)18-9-10/h7,9,11,13H,2-6,8H2,1H3.
What are the key properties of 1-ethyl-N-[(5-nitrothiophen-3-yl)methyl]piperidin-4-amine?
1-ethyl-N-[(5-nitrothiophen-3-yl)methyl]piperidin-4-amine has a molecular weight of 269.37 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N-[(5-nitrothiophen-3-yl)methyl]piperidin-4-amine is sourced from PubChem (CID 54917083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).