1-(4-ethyl-3-methylpiperazin-1-yl)-2-(4-sulfanylphenyl)ethanone

C15H22N2OS — CID 107029838

IUPAC1-(4-ethyl-3-methylpiperazin-1-yl)-2-(4-sulfanylphenyl)ethanone
SMILESCCN1CCN(C(=O)Cc2ccc(S)cc2)CC1C
InChIInChI=1S/C15H22N2OS/c1-3-16-8-9-17(11-12(16)2)15(18)10-13-4-6-14(19)7-5-13/h4-7,12,19H,3,8-11H2,1-2H3
InChIKeyWZMUYYAAWSVMSB-UHFFFAOYSA-N
MW278.42 g/mol
LogP2.07
Rot. Bonds3

About 1-(4-ethyl-3-methylpiperazin-1-yl)-2-(4-sulfanylphenyl)ethanone

1-(4-ethyl-3-methylpiperazin-1-yl)-2-(4-sulfanylphenyl)ethanone (PubChem CID 107029838) has the molecular formula C15H22N2OS and a molecular weight of 278.42 g/mol. Its IUPAC name is 1-(4-ethyl-3-methylpiperazin-1-yl)-2-(4-sulfanylphenyl)ethanone.

Molecular Properties

Compound Name1-(4-ethyl-3-methylpiperazin-1-yl)-2-(4-sulfanylphenyl)ethanone
PubChem CID107029838
Molecular FormulaC15H22N2OS
Molecular Weight278.42 g/mol
Exact Mass278.15
IUPAC Name1-(4-ethyl-3-methylpiperazin-1-yl)-2-(4-sulfanylphenyl)ethanone
SMILESCCN1CCN(C(=O)Cc2ccc(S)cc2)CC1C
InChIInChI=1S/C15H22N2OS/c1-3-16-8-9-17(11-12(16)2)15(18)10-13-4-6-14(19)7-5-13/h4-7,12,19H,3,8-11H2,1-2H3
InChIKeyWZMUYYAAWSVMSB-UHFFFAOYSA-N
XLogP2.07
TPSA23.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-ethyl-4-methylpiperidin-1-yl)-2-(4-sulfanylphenyl)ethanone
CID 107029300
1-pyrrolidin-1-yl-2-(4-sulfanylphenyl)ethanone
CID 107019336
2-ethoxy-1-(4-ethyl-3-methylpiperazin-1-yl)ethanone
CID 64590973
2-(4-methoxyphenyl)-1-[3-methyl-4-(2-phenylethyl)piperazin-1-yl]ethanone
CID 110658153
1-[4-(2-methoxyethyl)-3-methylpiperazin-1-yl]-2-(4-pyrrol-1-ylphenyl)ethanone
CID 86966362
(4-ethyl-3-methylpiperazin-1-yl)-(2-hydroxyphenyl)methanone
CID 63620718
4-amino-1-(4-ethyl-3-methylpiperazin-1-yl)butan-1-one
CID 63634215
2-(tert-butylamino)-1-(4-ethyl-3-methylpiperazin-1-yl)ethanone
CID 79256800
1-(4-ethyl-3-methylpiperazin-1-yl)-2-[(2-methylpropan-2-yl)oxy]ethanone
CID 112605165
1-(4-ethyl-3-methylpiperazin-1-yl)-2-propoxyethanone
CID 103846848
4-(4-ethyl-3-methylpiperazin-1-yl)-2,2-dimethyl-4-oxobutanoic acid
CID 65300311
5-(4-ethyl-3-methylpiperazine-1-carbonyl)thiophene-2-carboxylic acid
CID 63614567

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethyl-3-methylpiperazin-1-yl)-2-(4-sulfanylphenyl)ethanone?
The IUPAC name of 1-(4-ethyl-3-methylpiperazin-1-yl)-2-(4-sulfanylphenyl)ethanone (CID 107029838) is 1-(4-ethyl-3-methylpiperazin-1-yl)-2-(4-sulfanylphenyl)ethanone.
What is the SMILES notation for 1-(4-ethyl-3-methylpiperazin-1-yl)-2-(4-sulfanylphenyl)ethanone?
The canonical SMILES for 1-(4-ethyl-3-methylpiperazin-1-yl)-2-(4-sulfanylphenyl)ethanone is CCN1CCN(C(=O)Cc2ccc(S)cc2)CC1C.
What is the InChIKey of 1-(4-ethyl-3-methylpiperazin-1-yl)-2-(4-sulfanylphenyl)ethanone?
The InChIKey is WZMUYYAAWSVMSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2OS/c1-3-16-8-9-17(11-12(16)2)15(18)10-13-4-6-14(19)7-5-13/h4-7,12,19H,3,8-11H2,1-2H3.
What are the key properties of 1-(4-ethyl-3-methylpiperazin-1-yl)-2-(4-sulfanylphenyl)ethanone?
1-(4-ethyl-3-methylpiperazin-1-yl)-2-(4-sulfanylphenyl)ethanone has a molecular weight of 278.42 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethyl-3-methylpiperazin-1-yl)-2-(4-sulfanylphenyl)ethanone is sourced from PubChem (CID 107029838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).