2-(4-chlorophenoxy)-1-[4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperazin-1-yl]ethanone

C21H23ClN2O3S — CID 55887141

IUPAC2-(4-chlorophenoxy)-1-[4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperazin-1-yl]ethanone
SMILESO=C(COc1ccc(Cl)cc1)N1CCN(C(=O)c2csc3c2CCCC3)CC1
InChIInChI=1S/C21H23ClN2O3S/c22-15-5-7-16(8-6-15)27-13-20(25)23-9-11-24(12-10-23)21(26)18-14-28-19-4-2-1-3-17(18)19/h5-8,14H,1-4,9-13H2
InChIKeyTYLAIQNEKDASKQ-UHFFFAOYSA-N
MW418.95 g/mol
LogP3.64
Rot. Bonds4

About 2-(4-chlorophenoxy)-1-[4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperazin-1-yl]ethanone

2-(4-chlorophenoxy)-1-[4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperazin-1-yl]ethanone (PubChem CID 55887141) has the molecular formula C21H23ClN2O3S and a molecular weight of 418.95 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-1-[4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-1-[4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperazin-1-yl]ethanone
PubChem CID55887141
Molecular FormulaC21H23ClN2O3S
Molecular Weight418.95 g/mol
Exact Mass418.11
IUPAC Name2-(4-chlorophenoxy)-1-[4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperazin-1-yl]ethanone
SMILESO=C(COc1ccc(Cl)cc1)N1CCN(C(=O)c2csc3c2CCCC3)CC1
InChIInChI=1S/C21H23ClN2O3S/c22-15-5-7-16(8-6-15)27-13-20(25)23-9-11-24(12-10-23)21(26)18-14-28-19-4-2-1-3-17(18)19/h5-8,14H,1-4,9-13H2
InChIKeyTYLAIQNEKDASKQ-UHFFFAOYSA-N
XLogP3.64
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.95
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(4-chlorophenoxy)-1-[4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperazin-1-yl]ethanone 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-(4-chlorophenoxy)-1-[4-(3,4,5-trihydroxybenzoyl)piperazin-1-yl]ethanone
CID 108534860
2-(4-chlorophenoxy)-1-[4-(2,4-difluorobenzoyl)piperazin-1-yl]ethanone
CID 55863602
1-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone
CID 108535354
1-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-(4-propylphenoxy)ethanone
CID 108534117
1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-2-methoxyethanone
CID 108536476
2-(4-chlorophenoxy)-1-(4-cyclopropylidenepiperidin-1-yl)ethanone
CID 121186881
1-[4-[2-(4-chlorophenoxy)acetyl]-1,4-diazepan-1-yl]-2-methoxyethanone
CID 108547312
2-(4-chlorophenoxy)-1-[4-(pyrazine-2-carbonyl)piperazin-1-yl]ethanone
CID 55862707
2-(4-chlorophenoxy)-1-[4-[4-(trifluoromethoxy)benzoyl]piperazin-1-yl]ethanone
CID 55862457
2-(4-chlorophenoxy)-1-[4-[2-(3,4-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]ethanone
CID 108546619
1-[2-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-2-oxoethyl]azocan-2-one
CID 55886637
2-(4-chlorophenoxy)-1-[4-(3-methoxybenzoyl)piperazin-1-yl]ethanone
CID 1074737

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-1-[4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(4-chlorophenoxy)-1-[4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperazin-1-yl]ethanone (CID 55887141) is 2-(4-chlorophenoxy)-1-[4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-chlorophenoxy)-1-[4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-chlorophenoxy)-1-[4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperazin-1-yl]ethanone is O=C(COc1ccc(Cl)cc1)N1CCN(C(=O)c2csc3c2CCCC3)CC1.
What is the InChIKey of 2-(4-chlorophenoxy)-1-[4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperazin-1-yl]ethanone?
The InChIKey is TYLAIQNEKDASKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O3S/c22-15-5-7-16(8-6-15)27-13-20(25)23-9-11-24(12-10-23)21(26)18-14-28-19-4-2-1-3-17(18)19/h5-8,14H,1-4,9-13H2.
What are the key properties of 2-(4-chlorophenoxy)-1-[4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperazin-1-yl]ethanone?
2-(4-chlorophenoxy)-1-[4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperazin-1-yl]ethanone has a molecular weight of 418.95 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-1-[4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 55887141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).