3-ethoxy-4-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethoxy]benzonitrile

C20H21N3O4S — CID 9116270

IUPAC3-ethoxy-4-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethoxy]benzonitrile
SMILESCCOc1cc(C#N)ccc1OCC(=O)N1CCN(C(=O)c2cccs2)CC1
InChIInChI=1S/C20H21N3O4S/c1-2-26-17-12-15(13-21)5-6-16(17)27-14-19(24)22-7-9-23(10-8-22)20(25)18-4-3-11-28-18/h3-6,11-12H,2,7-10,14H2,1H3
InChIKeyYIVUEIMYGACXRE-UHFFFAOYSA-N
MW399.47 g/mol
LogP2.38
Rot. Bonds6

About 3-ethoxy-4-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethoxy]benzonitrile

3-ethoxy-4-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethoxy]benzonitrile (PubChem CID 9116270) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is 3-ethoxy-4-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethoxy]benzonitrile.

Molecular Properties

Compound Name3-ethoxy-4-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethoxy]benzonitrile
PubChem CID9116270
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC Name3-ethoxy-4-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethoxy]benzonitrile
SMILESCCOc1cc(C#N)ccc1OCC(=O)N1CCN(C(=O)c2cccs2)CC1
InChIInChI=1S/C20H21N3O4S/c1-2-26-17-12-15(13-21)5-6-16(17)27-14-19(24)22-7-9-23(10-8-22)20(25)18-4-3-11-28-18/h3-6,11-12H,2,7-10,14H2,1H3
InChIKeyYIVUEIMYGACXRE-UHFFFAOYSA-N
XLogP2.38
TPSA82.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-ethoxy-4-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethoxy]benzonitrile 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

N-(2-Aminoethyl)-N-(4-(benzyloxy)-3-methoxybenzyl)thiophene-2-carboxamide
CID 11675630
2-(3-Methylphenoxy)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 742500
Thiophene-2-carboxylic acid [(Z)-2-(3,4-dimethoxy-phenyl)-1-(morpholine-4-carbonyl)-vinyl]-amide
CID 1608711
[4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 2343331
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 2397585
2-(4-cyano-2-methoxyphenoxy)-N-(thiophen-2-ylmethyl)acetamide
CID 2492392
1-[([1,1'-Biphenyl]-4-yloxy)acetyl]-4-(2-thienylcarbonyl)piperazine
CID 3149185
1-[4-[(3,4-Dimethoxyphenyl)methyl]piperazin-1-yl]-4-(5-methylthiophen-2-yl)butane-1,4-dione
CID 9437492
1-(Phenoxyacetyl)-4-(2-thienylcarbonyl)piperazine
CID 647147
[2-[(3,4-Dimethoxyphenyl)methylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 2436958
2-(4-Methylphenoxy)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 750517
2-(4-cyanophenoxy)-N-ethyl-N-(thiophen-2-ylmethyl)acetamide
CID 8369884

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-4-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethoxy]benzonitrile?
The IUPAC name of 3-ethoxy-4-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethoxy]benzonitrile (CID 9116270) is 3-ethoxy-4-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethoxy]benzonitrile.
What is the SMILES notation for 3-ethoxy-4-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethoxy]benzonitrile?
The canonical SMILES for 3-ethoxy-4-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethoxy]benzonitrile is CCOc1cc(C#N)ccc1OCC(=O)N1CCN(C(=O)c2cccs2)CC1.
What is the InChIKey of 3-ethoxy-4-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethoxy]benzonitrile?
The InChIKey is YIVUEIMYGACXRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-2-26-17-12-15(13-21)5-6-16(17)27-14-19(24)22-7-9-23(10-8-22)20(25)18-4-3-11-28-18/h3-6,11-12H,2,7-10,14H2,1H3.
What are the key properties of 3-ethoxy-4-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethoxy]benzonitrile?
3-ethoxy-4-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethoxy]benzonitrile has a molecular weight of 399.47 g/mol, XLogP of 2.38, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-4-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethoxy]benzonitrile is sourced from PubChem (CID 9116270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).