[2-(4-ethylphenyl)piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone

C17H19N3O3S — CID 120740326

IUPAC[2-(4-ethylphenyl)piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone
SMILESCCc1ccc(C2CNCCN2C(=O)c2ccc([N+](=O)[O-])s2)cc1
InChIInChI=1S/C17H19N3O3S/c1-2-12-3-5-13(6-4-12)14-11-18-9-10-19(14)17(21)15-7-8-16(24-15)20(22)23/h3-8,14,18H,2,9-11H2,1H3
InChIKeyKBCWIPCXENAYRA-UHFFFAOYSA-N
MW345.42 g/mol
LogP3.01
Rot. Bonds4

About [2-(4-ethylphenyl)piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone

[2-(4-ethylphenyl)piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone (PubChem CID 120740326) has the molecular formula C17H19N3O3S and a molecular weight of 345.42 g/mol. Its IUPAC name is [2-(4-ethylphenyl)piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone.

Molecular Properties

Compound Name[2-(4-ethylphenyl)piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone
PubChem CID120740326
Molecular FormulaC17H19N3O3S
Molecular Weight345.42 g/mol
Exact Mass345.11
IUPAC Name[2-(4-ethylphenyl)piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone
SMILESCCc1ccc(C2CNCCN2C(=O)c2ccc([N+](=O)[O-])s2)cc1
InChIInChI=1S/C17H19N3O3S/c1-2-12-3-5-13(6-4-12)14-11-18-9-10-19(14)17(21)15-7-8-16(24-15)20(22)23/h3-8,14,18H,2,9-11H2,1H3
InChIKeyKBCWIPCXENAYRA-UHFFFAOYSA-N
XLogP3.01
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 53.01
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 [2-(4-ethylphenyl)piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone 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

[2-(3-chlorophenyl)piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone;hydrochloride
CID 120801979
[2-(4-ethylphenyl)piperazin-1-yl]-(2-methyl-5-nitro-3-pyridinyl)methanone
CID 120740755
1-[5-[2-(4-ethylphenyl)piperazine-1-carbonyl]thiophen-3-yl]ethanone;hydrochloride
CID 120741106
[2-(4-ethylphenyl)piperazin-1-yl]-thiophen-3-ylmethanone
CID 120740519
5-[2-(4-ethylphenyl)piperazine-1-carbonyl]thiophene-3-carboxamide;hydrochloride
CID 120740428
[2-(4-ethylphenyl)piperazin-1-yl]-(4-methyl-2-pyrimidin-2-yl-1,3-thiazol-5-yl)methanone
CID 120740905
[2-(4-ethylphenyl)piperazin-1-yl]-thiophen-3-ylmethanone;hydrochloride
CID 120740518
4-[2-(4-ethylphenyl)piperazine-1-carbonyl]benzamide;hydrochloride
CID 120740508
1-[2-(4-ethylphenyl)piperazin-1-yl]butan-1-one
CID 120740551
[2-(4-ethylphenyl)piperazin-1-yl]-(1-methylpyrazol-4-yl)methanone;hydrochloride
CID 120741506
cyclopentyl-[2-(4-ethylphenyl)piperazin-1-yl]methanone
CID 120741701
1-[2-(4-ethylphenyl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 120741031

Frequently Asked Questions

What is the IUPAC name of [2-(4-ethylphenyl)piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone?
The IUPAC name of [2-(4-ethylphenyl)piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone (CID 120740326) is [2-(4-ethylphenyl)piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone.
What is the SMILES notation for [2-(4-ethylphenyl)piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone?
The canonical SMILES for [2-(4-ethylphenyl)piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone is CCc1ccc(C2CNCCN2C(=O)c2ccc([N+](=O)[O-])s2)cc1.
What is the InChIKey of [2-(4-ethylphenyl)piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone?
The InChIKey is KBCWIPCXENAYRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3S/c1-2-12-3-5-13(6-4-12)14-11-18-9-10-19(14)17(21)15-7-8-16(24-15)20(22)23/h3-8,14,18H,2,9-11H2,1H3.
What are the key properties of [2-(4-ethylphenyl)piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone?
[2-(4-ethylphenyl)piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone has a molecular weight of 345.42 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-ethylphenyl)piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone is sourced from PubChem (CID 120740326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).