2-(4-acetyl-3-fluorophenyl)sulfanyl-1-[3-(methylamino)piperidin-1-yl]ethanone

C16H21FN2O2S — CID 119493082

IUPAC2-(4-acetyl-3-fluorophenyl)sulfanyl-1-[3-(methylamino)piperidin-1-yl]ethanone
SMILESCNC1CCCN(C(=O)CSc2ccc(C(C)=O)c(F)c2)C1
InChIInChI=1S/C16H21FN2O2S/c1-11(20)14-6-5-13(8-15(14)17)22-10-16(21)19-7-3-4-12(9-19)18-2/h5-6,8,12,18H,3-4,7,9-10H2,1-2H3
InChIKeyMZVXHVAEPGTDLG-UHFFFAOYSA-N
MW324.42 g/mol
LogP2.33
Rot. Bonds5

About 2-(4-acetyl-3-fluorophenyl)sulfanyl-1-[3-(methylamino)piperidin-1-yl]ethanone

2-(4-acetyl-3-fluorophenyl)sulfanyl-1-[3-(methylamino)piperidin-1-yl]ethanone (PubChem CID 119493082) has the molecular formula C16H21FN2O2S and a molecular weight of 324.42 g/mol. Its IUPAC name is 2-(4-acetyl-3-fluorophenyl)sulfanyl-1-[3-(methylamino)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-acetyl-3-fluorophenyl)sulfanyl-1-[3-(methylamino)piperidin-1-yl]ethanone
PubChem CID119493082
Molecular FormulaC16H21FN2O2S
Molecular Weight324.42 g/mol
Exact Mass324.13
IUPAC Name2-(4-acetyl-3-fluorophenyl)sulfanyl-1-[3-(methylamino)piperidin-1-yl]ethanone
SMILESCNC1CCCN(C(=O)CSc2ccc(C(C)=O)c(F)c2)C1
InChIInChI=1S/C16H21FN2O2S/c1-11(20)14-6-5-13(8-15(14)17)22-10-16(21)19-7-3-4-12(9-19)18-2/h5-6,8,12,18H,3-4,7,9-10H2,1-2H3
InChIKeyMZVXHVAEPGTDLG-UHFFFAOYSA-N
XLogP2.33
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(methylamino)piperidin-1-yl]-2-(4-methylphenyl)sulfanylethanone
CID 119487428
2-(4-acetyl-3-fluorophenyl)sulfonyl-1-[3-(methylamino)piperidin-1-yl]ethanone;hydrochloride
CID 119490592
3-(4-fluorophenyl)sulfanyl-1-[3-(methylamino)piperidin-1-yl]propan-1-one;hydrochloride
CID 119492388
2-(2,4-difluorophenoxy)-1-[3-(methylamino)piperidin-1-yl]ethanone
CID 119489358
2-(2,5-difluorophenyl)-1-[3-(methylamino)piperidin-1-yl]ethanone;hydrochloride
CID 119490122
2-(3,4-difluorophenyl)sulfanyl-1-pyrrolidin-1-ylethanone
CID 51073254
(2-fluoro-4-nitrophenyl)-[3-(methylamino)piperidin-1-yl]methanone
CID 62535777
4-(4-chlorophenyl)sulfanyl-1-[3-(methylamino)piperidin-1-yl]butan-1-one;hydrochloride
CID 119488253
2-(3,4-difluorophenyl)sulfanyl-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone
CID 79029374
[2-fluoro-4-(4-fluorophenyl)phenyl]-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119488820
N-cyclohexyl-4-[2-(3,4-difluorophenyl)sulfanylacetyl]piperazine-1-carboxamide
CID 55634536
3-(4-methoxyphenyl)sulfanyl-1-[3-(methylamino)piperidin-1-yl]propan-1-one
CID 119487625

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetyl-3-fluorophenyl)sulfanyl-1-[3-(methylamino)piperidin-1-yl]ethanone?
The IUPAC name of 2-(4-acetyl-3-fluorophenyl)sulfanyl-1-[3-(methylamino)piperidin-1-yl]ethanone (CID 119493082) is 2-(4-acetyl-3-fluorophenyl)sulfanyl-1-[3-(methylamino)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(4-acetyl-3-fluorophenyl)sulfanyl-1-[3-(methylamino)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(4-acetyl-3-fluorophenyl)sulfanyl-1-[3-(methylamino)piperidin-1-yl]ethanone is CNC1CCCN(C(=O)CSc2ccc(C(C)=O)c(F)c2)C1.
What is the InChIKey of 2-(4-acetyl-3-fluorophenyl)sulfanyl-1-[3-(methylamino)piperidin-1-yl]ethanone?
The InChIKey is MZVXHVAEPGTDLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2O2S/c1-11(20)14-6-5-13(8-15(14)17)22-10-16(21)19-7-3-4-12(9-19)18-2/h5-6,8,12,18H,3-4,7,9-10H2,1-2H3.
What are the key properties of 2-(4-acetyl-3-fluorophenyl)sulfanyl-1-[3-(methylamino)piperidin-1-yl]ethanone?
2-(4-acetyl-3-fluorophenyl)sulfanyl-1-[3-(methylamino)piperidin-1-yl]ethanone has a molecular weight of 324.42 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetyl-3-fluorophenyl)sulfanyl-1-[3-(methylamino)piperidin-1-yl]ethanone is sourced from PubChem (CID 119493082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).