1-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]-3-sulfanylpropan-1-one

C15H18Cl2N2O3S — CID 71819731

IUPAC1-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]-3-sulfanylpropan-1-one
SMILESO=C(CCS)N1CCN(C(=O)COc2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C15H18Cl2N2O3S/c16-11-1-2-13(12(17)9-11)22-10-15(21)19-6-4-18(5-7-19)14(20)3-8-23/h1-2,9,23H,3-8,10H2
InChIKeyNCHHIVFOOSHLBD-UHFFFAOYSA-N
MW377.29 g/mol
LogP2.36
Rot. Bonds5

About 1-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]-3-sulfanylpropan-1-one

1-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]-3-sulfanylpropan-1-one (PubChem CID 71819731) has the molecular formula C15H18Cl2N2O3S and a molecular weight of 377.29 g/mol. Its IUPAC name is 1-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]-3-sulfanylpropan-1-one.

Molecular Properties

Compound Name1-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]-3-sulfanylpropan-1-one
PubChem CID71819731
Molecular FormulaC15H18Cl2N2O3S
Molecular Weight377.29 g/mol
Exact Mass376.04
IUPAC Name1-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]-3-sulfanylpropan-1-one
SMILESO=C(CCS)N1CCN(C(=O)COc2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C15H18Cl2N2O3S/c16-11-1-2-13(12(17)9-11)22-10-15(21)19-6-4-18(5-7-19)14(20)3-8-23/h1-2,9,23H,3-8,10H2
InChIKeyNCHHIVFOOSHLBD-UHFFFAOYSA-N
XLogP2.36
TPSA49.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.29
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(2,4-dichlorophenoxy)-1-[4-[2-(2,4-dichlorophenoxy)acetyl]-1,4-diazepan-1-yl]ethanone
CID 1232742
ethyl 4-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]-4-oxobutanoate
CID 108568978
1-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]-2,2,2-trifluoroethanone
CID 108533425
1-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]-3-methylbutan-1-one
CID 110817700
1-[4-(2-chlorobenzoyl)piperazin-1-yl]-2-(2,4-dichlorophenoxy)ethanone
CID 39711810
1-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]-2-(4-methylphenoxy)ethanone
CID 108536086
1-[4-(2-chlorophenyl)piperazin-1-yl]-2-(2,4-dichlorophenoxy)ethanone
CID 9013636
2-(2-bromo-4-chlorophenoxy)-1-[4-[2-(2-bromo-4-chlorophenoxy)acetyl]piperazin-1-yl]ethanone
CID 5229734
1-(4-benzylpiperazin-1-yl)-2-(2,4-dichlorophenoxy)ethanone
CID 1187384
2-(2,4-dichlorophenoxy)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)ethanone
CID 9228398
2-(2,4-dichlorophenoxy)-1-[4-(3,5-dihydroxybenzoyl)piperazin-1-yl]ethanone
CID 108536095
2-(2,4-dichlorophenoxy)-1-(4-ethylpiperazin-4-ium-1-yl)ethanone
CID 6964209

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]-3-sulfanylpropan-1-one?
The IUPAC name of 1-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]-3-sulfanylpropan-1-one (CID 71819731) is 1-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]-3-sulfanylpropan-1-one.
What is the SMILES notation for 1-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]-3-sulfanylpropan-1-one?
The canonical SMILES for 1-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]-3-sulfanylpropan-1-one is O=C(CCS)N1CCN(C(=O)COc2ccc(Cl)cc2Cl)CC1.
What is the InChIKey of 1-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]-3-sulfanylpropan-1-one?
The InChIKey is NCHHIVFOOSHLBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18Cl2N2O3S/c16-11-1-2-13(12(17)9-11)22-10-15(21)19-6-4-18(5-7-19)14(20)3-8-23/h1-2,9,23H,3-8,10H2.
What are the key properties of 1-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]-3-sulfanylpropan-1-one?
1-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]-3-sulfanylpropan-1-one has a molecular weight of 377.29 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]-3-sulfanylpropan-1-one is sourced from PubChem (CID 71819731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).