N-[(E)-3-(4-methylpiperazin-1-yl)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide

C19H21N3O2S — CID 5342411

IUPACN-[(E)-3-(4-methylpiperazin-1-yl)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
SMILESCN1CCN(C(=O)/C(=C\c2cccs2)NC(=O)c2ccccc2)CC1
InChIInChI=1S/C19H21N3O2S/c1-21-9-11-22(12-10-21)19(24)17(14-16-8-5-13-25-16)20-18(23)15-6-3-2-4-7-15/h2-8,13-14H,9-12H2,1H3,(H,20,23)/b17-14+
InChIKeyDWNAWJAFSNKBAF-SAPNQHFASA-N
MW355.46 g/mol
LogP2.29
Rot. Bonds4

About N-[(E)-3-(4-methylpiperazin-1-yl)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide

N-[(E)-3-(4-methylpiperazin-1-yl)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide (PubChem CID 5342411) has the molecular formula C19H21N3O2S and a molecular weight of 355.46 g/mol. Its IUPAC name is N-[(E)-3-(4-methylpiperazin-1-yl)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(E)-3-(4-methylpiperazin-1-yl)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
PubChem CID5342411
Molecular FormulaC19H21N3O2S
Molecular Weight355.46 g/mol
Exact Mass355.14
IUPAC NameN-[(E)-3-(4-methylpiperazin-1-yl)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
SMILESCN1CCN(C(=O)/C(=C\c2cccs2)NC(=O)c2ccccc2)CC1
InChIInChI=1S/C19H21N3O2S/c1-21-9-11-22(12-10-21)19(24)17(14-16-8-5-13-25-16)20-18(23)15-6-3-2-4-7-15/h2-8,13-14H,9-12H2,1H3,(H,20,23)/b17-14+
InChIKeyDWNAWJAFSNKBAF-SAPNQHFASA-N
XLogP2.29
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[(E)-3-(4-methylpiperazin-1-yl)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide 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 N-[(E)-3-(4-methylpiperazin-1-yl)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(E)-3-(4-methylpiperazin-1-yl)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide (CID 5342411) is N-[(E)-3-(4-methylpiperazin-1-yl)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(E)-3-(4-methylpiperazin-1-yl)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(E)-3-(4-methylpiperazin-1-yl)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide is CN1CCN(C(=O)/C(=C\c2cccs2)NC(=O)c2ccccc2)CC1.
What is the InChIKey of N-[(E)-3-(4-methylpiperazin-1-yl)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
The InChIKey is DWNAWJAFSNKBAF-SAPNQHFASA-N. The full InChI is InChI=1S/C19H21N3O2S/c1-21-9-11-22(12-10-21)19(24)17(14-16-8-5-13-25-16)20-18(23)15-6-3-2-4-7-15/h2-8,13-14H,9-12H2,1H3,(H,20,23)/b17-14+.
What are the key properties of N-[(E)-3-(4-methylpiperazin-1-yl)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
N-[(E)-3-(4-methylpiperazin-1-yl)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide has a molecular weight of 355.46 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-(4-methylpiperazin-1-yl)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 5342411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).