1-(4-acetylpiperazin-1-yl)-2-[(4-chlorophenyl)methylsulfanyl]ethanone

C15H19ClN2O2S — CID 78760242

IUPAC1-(4-acetylpiperazin-1-yl)-2-[(4-chlorophenyl)methylsulfanyl]ethanone
SMILESCC(=O)N1CCN(C(=O)CSCc2ccc(Cl)cc2)CC1
InChIInChI=1S/C15H19ClN2O2S/c1-12(19)17-6-8-18(9-7-17)15(20)11-21-10-13-2-4-14(16)5-3-13/h2-5H,6-11H2,1H3
InChIKeyXPSCWASNGGCWGJ-UHFFFAOYSA-N
MW326.85 g/mol
LogP2.26
Rot. Bonds4

About 1-(4-acetylpiperazin-1-yl)-2-[(4-chlorophenyl)methylsulfanyl]ethanone

1-(4-acetylpiperazin-1-yl)-2-[(4-chlorophenyl)methylsulfanyl]ethanone (PubChem CID 78760242) has the molecular formula C15H19ClN2O2S and a molecular weight of 326.85 g/mol. Its IUPAC name is 1-(4-acetylpiperazin-1-yl)-2-[(4-chlorophenyl)methylsulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-acetylpiperazin-1-yl)-2-[(4-chlorophenyl)methylsulfanyl]ethanone
PubChem CID78760242
Molecular FormulaC15H19ClN2O2S
Molecular Weight326.85 g/mol
Exact Mass326.09
IUPAC Name1-(4-acetylpiperazin-1-yl)-2-[(4-chlorophenyl)methylsulfanyl]ethanone
SMILESCC(=O)N1CCN(C(=O)CSCc2ccc(Cl)cc2)CC1
InChIInChI=1S/C15H19ClN2O2S/c1-12(19)17-6-8-18(9-7-17)15(20)11-21-10-13-2-4-14(16)5-3-13/h2-5H,6-11H2,1H3
InChIKeyXPSCWASNGGCWGJ-UHFFFAOYSA-N
XLogP2.26
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.85
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 55588699
2-[(4-chlorophenyl)methylsulfanyl]-1-[4-(4-methylbenzoyl)piperazin-1-yl]ethanone
CID 39566324
2-[(4-chlorophenyl)methylsulfanyl]-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 112778818
1-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]piperidine-4-carboxamide
CID 769766
2-[(4-chlorophenyl)methylsulfanyl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 78768459
2-[(4-chlorophenyl)methylsulfanyl]-1-[4-(ethylaminomethyl)piperidin-1-yl]ethanone;hydrochloride
CID 119646487
2-[(4-chlorophenyl)methylsulfanyl]-1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 46797516
2-[(4-bromophenyl)methylsulfanyl]-1-(4-methylpiperazin-1-yl)ethanone
CID 2972310
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-propylsulfanylethanone
CID 70736727
3-(4-chlorophenyl)-1-[4-[3-(4-chlorophenyl)propanoyl]piperazin-1-yl]propan-1-one
CID 108536940
1-(4-ethylpiperazin-1-yl)-2-[(4-methylphenyl)methylsulfanyl]ethanone
CID 53279617
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-[(4-chlorophenyl)methylsulfanyl]ethanone;hydrochloride
CID 119485442

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetylpiperazin-1-yl)-2-[(4-chlorophenyl)methylsulfanyl]ethanone?
The IUPAC name of 1-(4-acetylpiperazin-1-yl)-2-[(4-chlorophenyl)methylsulfanyl]ethanone (CID 78760242) is 1-(4-acetylpiperazin-1-yl)-2-[(4-chlorophenyl)methylsulfanyl]ethanone.
What is the SMILES notation for 1-(4-acetylpiperazin-1-yl)-2-[(4-chlorophenyl)methylsulfanyl]ethanone?
The canonical SMILES for 1-(4-acetylpiperazin-1-yl)-2-[(4-chlorophenyl)methylsulfanyl]ethanone is CC(=O)N1CCN(C(=O)CSCc2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-(4-acetylpiperazin-1-yl)-2-[(4-chlorophenyl)methylsulfanyl]ethanone?
The InChIKey is XPSCWASNGGCWGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O2S/c1-12(19)17-6-8-18(9-7-17)15(20)11-21-10-13-2-4-14(16)5-3-13/h2-5H,6-11H2,1H3.
What are the key properties of 1-(4-acetylpiperazin-1-yl)-2-[(4-chlorophenyl)methylsulfanyl]ethanone?
1-(4-acetylpiperazin-1-yl)-2-[(4-chlorophenyl)methylsulfanyl]ethanone has a molecular weight of 326.85 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetylpiperazin-1-yl)-2-[(4-chlorophenyl)methylsulfanyl]ethanone is sourced from PubChem (CID 78760242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).