1-[4-(2,6-dichlorobenzoyl)piperazin-1-yl]-3-ethylsulfanylpropan-1-one

C16H20Cl2N2O2S — CID 87042885

IUPAC1-[4-(2,6-dichlorobenzoyl)piperazin-1-yl]-3-ethylsulfanylpropan-1-one
SMILESCCSCCC(=O)N1CCN(C(=O)c2c(Cl)cccc2Cl)CC1
InChIInChI=1S/C16H20Cl2N2O2S/c1-2-23-11-6-14(21)19-7-9-20(10-8-19)16(22)15-12(17)4-3-5-13(15)18/h3-5H,2,6-11H2,1H3
InChIKeyVKROKLMNQQWPDW-UHFFFAOYSA-N
MW375.32 g/mol
LogP3.42
Rot. Bonds5

About 1-[4-(2,6-dichlorobenzoyl)piperazin-1-yl]-3-ethylsulfanylpropan-1-one

1-[4-(2,6-dichlorobenzoyl)piperazin-1-yl]-3-ethylsulfanylpropan-1-one (PubChem CID 87042885) has the molecular formula C16H20Cl2N2O2S and a molecular weight of 375.32 g/mol. Its IUPAC name is 1-[4-(2,6-dichlorobenzoyl)piperazin-1-yl]-3-ethylsulfanylpropan-1-one.

Molecular Properties

Compound Name1-[4-(2,6-dichlorobenzoyl)piperazin-1-yl]-3-ethylsulfanylpropan-1-one
PubChem CID87042885
Molecular FormulaC16H20Cl2N2O2S
Molecular Weight375.32 g/mol
Exact Mass374.06
IUPAC Name1-[4-(2,6-dichlorobenzoyl)piperazin-1-yl]-3-ethylsulfanylpropan-1-one
SMILESCCSCCC(=O)N1CCN(C(=O)c2c(Cl)cccc2Cl)CC1
InChIInChI=1S/C16H20Cl2N2O2S/c1-2-23-11-6-14(21)19-7-9-20(10-8-19)16(22)15-12(17)4-3-5-13(15)18/h3-5H,2,6-11H2,1H3
InChIKeyVKROKLMNQQWPDW-UHFFFAOYSA-N
XLogP3.42
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.32
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-1-[4-(2,6-dichlorobenzoyl)piperazin-1-yl]propan-1-one
CID 119300363
4-amino-1-[4-(2,6-dichlorobenzoyl)piperazin-1-yl]butan-1-one
CID 119300386
azepan-1-yl-(2,6-dichlorophenyl)methanone
CID 644555
(2,6-dichlorophenyl)-piperazin-1-ylmethanone;hydrochloride
CID 119403001
[4-(2,6-dichlorobenzoyl)piperazin-1-yl]-phenylmethanone
CID 78771391
1-[4-(2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]-3-ethylsulfanylpropan-1-one
CID 87028590
(2,6-dichlorophenyl)-(4-methylpiperazin-4-ium-1-yl)methanone
CID 6943179
2-[4-(2,6-dichlorobenzoyl)piperazin-1-yl]butanenitrile
CID 63337858
methyl 4-(2,6-dichlorobenzoyl)-1,4-diazepane-1-carboxylate
CID 71982036
2-amino-1-[4-(2,6-dichlorobenzoyl)piperazin-1-yl]-3-methylpentan-1-one;hydrochloride
CID 119743462
2-amino-1-[4-(2,6-dichlorobenzoyl)piperazin-1-yl]-2-methylpentan-1-one;hydrochloride
CID 119743474
2-amino-1-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]ethanone;hydrochloride
CID 119307920

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,6-dichlorobenzoyl)piperazin-1-yl]-3-ethylsulfanylpropan-1-one?
The IUPAC name of 1-[4-(2,6-dichlorobenzoyl)piperazin-1-yl]-3-ethylsulfanylpropan-1-one (CID 87042885) is 1-[4-(2,6-dichlorobenzoyl)piperazin-1-yl]-3-ethylsulfanylpropan-1-one.
What is the SMILES notation for 1-[4-(2,6-dichlorobenzoyl)piperazin-1-yl]-3-ethylsulfanylpropan-1-one?
The canonical SMILES for 1-[4-(2,6-dichlorobenzoyl)piperazin-1-yl]-3-ethylsulfanylpropan-1-one is CCSCCC(=O)N1CCN(C(=O)c2c(Cl)cccc2Cl)CC1.
What is the InChIKey of 1-[4-(2,6-dichlorobenzoyl)piperazin-1-yl]-3-ethylsulfanylpropan-1-one?
The InChIKey is VKROKLMNQQWPDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20Cl2N2O2S/c1-2-23-11-6-14(21)19-7-9-20(10-8-19)16(22)15-12(17)4-3-5-13(15)18/h3-5H,2,6-11H2,1H3.
What are the key properties of 1-[4-(2,6-dichlorobenzoyl)piperazin-1-yl]-3-ethylsulfanylpropan-1-one?
1-[4-(2,6-dichlorobenzoyl)piperazin-1-yl]-3-ethylsulfanylpropan-1-one has a molecular weight of 375.32 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,6-dichlorobenzoyl)piperazin-1-yl]-3-ethylsulfanylpropan-1-one is sourced from PubChem (CID 87042885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).