[4-(3-chlorophenyl)piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone

C15H14ClN3O3S — CID 2443218

IUPAC[4-(3-chlorophenyl)piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])s1)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C15H14ClN3O3S/c16-11-2-1-3-12(10-11)17-6-8-18(9-7-17)15(20)13-4-5-14(23-13)19(21)22/h1-5,10H,6-9H2
InChIKeyXANAAWISPCISEI-UHFFFAOYSA-N
MW351.82 g/mol
LogP3.27
Rot. Bonds3

About [4-(3-chlorophenyl)piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone

[4-(3-chlorophenyl)piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone (PubChem CID 2443218) has the molecular formula C15H14ClN3O3S and a molecular weight of 351.82 g/mol. Its IUPAC name is [4-(3-chlorophenyl)piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone.

Molecular Properties

Compound Name[4-(3-chlorophenyl)piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone
PubChem CID2443218
Molecular FormulaC15H14ClN3O3S
Molecular Weight351.82 g/mol
Exact Mass351.04
IUPAC Name[4-(3-chlorophenyl)piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])s1)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C15H14ClN3O3S/c16-11-2-1-3-12(10-11)17-6-8-18(9-7-17)15(20)13-4-5-14(23-13)19(21)22/h1-5,10H,6-9H2
InChIKeyXANAAWISPCISEI-UHFFFAOYSA-N
XLogP3.27
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.82
LogP ≤ 53.27
H-Bond Donors ≤ 50
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 [4-(3-chlorophenyl)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

Frequently Asked Questions

What is the IUPAC name of [4-(3-chlorophenyl)piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone?
The IUPAC name of [4-(3-chlorophenyl)piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone (CID 2443218) is [4-(3-chlorophenyl)piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone.
What is the SMILES notation for [4-(3-chlorophenyl)piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone?
The canonical SMILES for [4-(3-chlorophenyl)piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone is O=C(c1ccc([N+](=O)[O-])s1)N1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of [4-(3-chlorophenyl)piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone?
The InChIKey is XANAAWISPCISEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3O3S/c16-11-2-1-3-12(10-11)17-6-8-18(9-7-17)15(20)13-4-5-14(23-13)19(21)22/h1-5,10H,6-9H2.
What are the key properties of [4-(3-chlorophenyl)piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone?
[4-(3-chlorophenyl)piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone has a molecular weight of 351.82 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-chlorophenyl)piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone is sourced from PubChem (CID 2443218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).