2-ethyl-1-[4-(2-sulfanylbenzoyl)piperazin-1-yl]butan-1-one

C17H24N2O2S — CID 108536569

IUPAC2-ethyl-1-[4-(2-sulfanylbenzoyl)piperazin-1-yl]butan-1-one
SMILESCCC(CC)C(=O)N1CCN(C(=O)c2ccccc2S)CC1
InChIInChI=1S/C17H24N2O2S/c1-3-13(4-2)16(20)18-9-11-19(12-10-18)17(21)14-7-5-6-8-15(14)22/h5-8,13,22H,3-4,9-12H2,1-2H3
InChIKeyXPHMNZXJLHIRTE-UHFFFAOYSA-N
MW320.46 g/mol
LogP2.70
Rot. Bonds4

About 2-ethyl-1-[4-(2-sulfanylbenzoyl)piperazin-1-yl]butan-1-one

2-ethyl-1-[4-(2-sulfanylbenzoyl)piperazin-1-yl]butan-1-one (PubChem CID 108536569) has the molecular formula C17H24N2O2S and a molecular weight of 320.46 g/mol. Its IUPAC name is 2-ethyl-1-[4-(2-sulfanylbenzoyl)piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name2-ethyl-1-[4-(2-sulfanylbenzoyl)piperazin-1-yl]butan-1-one
PubChem CID108536569
Molecular FormulaC17H24N2O2S
Molecular Weight320.46 g/mol
Exact Mass320.16
IUPAC Name2-ethyl-1-[4-(2-sulfanylbenzoyl)piperazin-1-yl]butan-1-one
SMILESCCC(CC)C(=O)N1CCN(C(=O)c2ccccc2S)CC1
InChIInChI=1S/C17H24N2O2S/c1-3-13(4-2)16(20)18-9-11-19(12-10-18)17(21)14-7-5-6-8-15(14)22/h5-8,13,22H,3-4,9-12H2,1-2H3
InChIKeyXPHMNZXJLHIRTE-UHFFFAOYSA-N
XLogP2.70
TPSA40.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.46
LogP ≤ 52.70
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

2-ethyl-1-[4-(2-methylbenzoyl)piperazin-1-yl]butan-1-one
CID 110365362
2-chloro-1-[4-(2-sulfanylbenzoyl)piperazin-1-yl]ethanone
CID 108569413
N,N-dimethyl-4-(2-sulfanylbenzoyl)piperazine-1-carboxamide
CID 108569403
2,2-diphenyl-1-[4-(2-sulfanylbenzoyl)-1,4-diazepan-1-yl]ethanone
CID 108544395
1-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-2-ethylbutan-1-one
CID 108569544
2-ethyl-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]butan-1-one
CID 110346934
1-[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]-2-ethylbutan-1-one
CID 110818045
2-methoxy-1-[4-(2-sulfanylbenzoyl)-1,4-diazepan-1-yl]ethanone
CID 108547455
1-(4-benzylpiperazin-1-yl)-2-ethylbutan-1-one
CID 1092017
(4-chlorophenyl)-[4-(2-sulfanylbenzoyl)piperazin-1-yl]methanone
CID 108534125
1-[4-(2,5-dimethyl-1H-pyrrole-3-carbonyl)piperazin-1-yl]-2-ethylbutan-1-one
CID 110801802
(4-methoxyphenyl)-[4-(2-sulfanylbenzoyl)piperazin-1-yl]methanone
CID 108533518

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-[4-(2-sulfanylbenzoyl)piperazin-1-yl]butan-1-one?
The IUPAC name of 2-ethyl-1-[4-(2-sulfanylbenzoyl)piperazin-1-yl]butan-1-one (CID 108536569) is 2-ethyl-1-[4-(2-sulfanylbenzoyl)piperazin-1-yl]butan-1-one.
What is the SMILES notation for 2-ethyl-1-[4-(2-sulfanylbenzoyl)piperazin-1-yl]butan-1-one?
The canonical SMILES for 2-ethyl-1-[4-(2-sulfanylbenzoyl)piperazin-1-yl]butan-1-one is CCC(CC)C(=O)N1CCN(C(=O)c2ccccc2S)CC1.
What is the InChIKey of 2-ethyl-1-[4-(2-sulfanylbenzoyl)piperazin-1-yl]butan-1-one?
The InChIKey is XPHMNZXJLHIRTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2S/c1-3-13(4-2)16(20)18-9-11-19(12-10-18)17(21)14-7-5-6-8-15(14)22/h5-8,13,22H,3-4,9-12H2,1-2H3.
What are the key properties of 2-ethyl-1-[4-(2-sulfanylbenzoyl)piperazin-1-yl]butan-1-one?
2-ethyl-1-[4-(2-sulfanylbenzoyl)piperazin-1-yl]butan-1-one has a molecular weight of 320.46 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-[4-(2-sulfanylbenzoyl)piperazin-1-yl]butan-1-one is sourced from PubChem (CID 108536569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).