1-[2-(4-ethylphenyl)piperazin-1-yl]-2-(pyridin-2-ylmethylsulfanyl)ethanone

C20H25N3OS — CID 120740176

IUPAC1-[2-(4-ethylphenyl)piperazin-1-yl]-2-(pyridin-2-ylmethylsulfanyl)ethanone
SMILESCCc1ccc(C2CNCCN2C(=O)CSCc2ccccn2)cc1
InChIInChI=1S/C20H25N3OS/c1-2-16-6-8-17(9-7-16)19-13-21-11-12-23(19)20(24)15-25-14-18-5-3-4-10-22-18/h3-10,19,21H,2,11-15H2,1H3
InChIKeyIUPDMDPLJXAVAB-UHFFFAOYSA-N
MW355.51 g/mol
LogP3.05
Rot. Bonds6

About 1-[2-(4-ethylphenyl)piperazin-1-yl]-2-(pyridin-2-ylmethylsulfanyl)ethanone

1-[2-(4-ethylphenyl)piperazin-1-yl]-2-(pyridin-2-ylmethylsulfanyl)ethanone (PubChem CID 120740176) has the molecular formula C20H25N3OS and a molecular weight of 355.51 g/mol. Its IUPAC name is 1-[2-(4-ethylphenyl)piperazin-1-yl]-2-(pyridin-2-ylmethylsulfanyl)ethanone.

Molecular Properties

Compound Name1-[2-(4-ethylphenyl)piperazin-1-yl]-2-(pyridin-2-ylmethylsulfanyl)ethanone
PubChem CID120740176
Molecular FormulaC20H25N3OS
Molecular Weight355.51 g/mol
Exact Mass355.17
IUPAC Name1-[2-(4-ethylphenyl)piperazin-1-yl]-2-(pyridin-2-ylmethylsulfanyl)ethanone
SMILESCCc1ccc(C2CNCCN2C(=O)CSCc2ccccn2)cc1
InChIInChI=1S/C20H25N3OS/c1-2-16-6-8-17(9-7-16)19-13-21-11-12-23(19)20(24)15-25-14-18-5-3-4-10-22-18/h3-10,19,21H,2,11-15H2,1H3
InChIKeyIUPDMDPLJXAVAB-UHFFFAOYSA-N
XLogP3.05
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.51
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(4-ethylphenyl)piperazin-1-yl]butan-1-one
CID 120740551
1-[2-(4-ethylphenyl)piperazin-1-yl]-2-phenoxyethanone;hydrochloride
CID 120741482
1-[2-(4-ethylphenyl)piperazin-1-yl]-3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 120740170
1-[2-(4-ethylphenyl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 120741031
1-[2-(4-ethylphenyl)piperazin-1-yl]-3-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 120740014
1-[2-(4-ethylphenyl)piperazin-1-yl]-2-methylsulfonylethanone
CID 120741179
[2-(4-ethylphenyl)piperazin-1-yl]-(3-pyridin-2-yl-1,2-oxazol-5-yl)methanone;dihydrochloride
CID 120740792
1-[2-(4-ethylphenyl)piperazin-1-yl]-3,3,3-trifluoropropan-1-one;hydrochloride
CID 120741414
1-[2-(4-ethylphenyl)piperazin-1-yl]-2-(4-ethylpiperazin-1-yl)ethanone;dihydrochloride
CID 120740374
1-[2-(4-ethylphenyl)piperazin-1-yl]-2-(tetrazol-1-yl)ethanone
CID 120741509
2-[3-[2-(4-ethylphenyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 120741479
3-(1H-benzimidazol-2-yl)-1-[2-(4-ethylphenyl)piperazin-1-yl]propan-1-one;dihydrochloride
CID 120740153

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-ethylphenyl)piperazin-1-yl]-2-(pyridin-2-ylmethylsulfanyl)ethanone?
The IUPAC name of 1-[2-(4-ethylphenyl)piperazin-1-yl]-2-(pyridin-2-ylmethylsulfanyl)ethanone (CID 120740176) is 1-[2-(4-ethylphenyl)piperazin-1-yl]-2-(pyridin-2-ylmethylsulfanyl)ethanone.
What is the SMILES notation for 1-[2-(4-ethylphenyl)piperazin-1-yl]-2-(pyridin-2-ylmethylsulfanyl)ethanone?
The canonical SMILES for 1-[2-(4-ethylphenyl)piperazin-1-yl]-2-(pyridin-2-ylmethylsulfanyl)ethanone is CCc1ccc(C2CNCCN2C(=O)CSCc2ccccn2)cc1.
What is the InChIKey of 1-[2-(4-ethylphenyl)piperazin-1-yl]-2-(pyridin-2-ylmethylsulfanyl)ethanone?
The InChIKey is IUPDMDPLJXAVAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3OS/c1-2-16-6-8-17(9-7-16)19-13-21-11-12-23(19)20(24)15-25-14-18-5-3-4-10-22-18/h3-10,19,21H,2,11-15H2,1H3.
What are the key properties of 1-[2-(4-ethylphenyl)piperazin-1-yl]-2-(pyridin-2-ylmethylsulfanyl)ethanone?
1-[2-(4-ethylphenyl)piperazin-1-yl]-2-(pyridin-2-ylmethylsulfanyl)ethanone has a molecular weight of 355.51 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-ethylphenyl)piperazin-1-yl]-2-(pyridin-2-ylmethylsulfanyl)ethanone is sourced from PubChem (CID 120740176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).