2-(2,4-difluorophenyl)sulfanyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone

C16H16F2N4OS — CID 8633328

IUPAC2-(2,4-difluorophenyl)sulfanyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
SMILESO=C(CSc1ccc(F)cc1F)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C16H16F2N4OS/c17-12-2-3-14(13(18)10-12)24-11-15(23)21-6-8-22(9-7-21)16-19-4-1-5-20-16/h1-5,10H,6-9,11H2
InChIKeyKWMSSQJBQXSBBM-UHFFFAOYSA-N
MW350.39 g/mol
LogP2.20
Rot. Bonds4

About 2-(2,4-difluorophenyl)sulfanyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone

2-(2,4-difluorophenyl)sulfanyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (PubChem CID 8633328) has the molecular formula C16H16F2N4OS and a molecular weight of 350.39 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)sulfanyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(2,4-difluorophenyl)sulfanyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
PubChem CID8633328
Molecular FormulaC16H16F2N4OS
Molecular Weight350.39 g/mol
Exact Mass350.10
IUPAC Name2-(2,4-difluorophenyl)sulfanyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
SMILESO=C(CSc1ccc(F)cc1F)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C16H16F2N4OS/c17-12-2-3-14(13(18)10-12)24-11-15(23)21-6-8-22(9-7-21)16-19-4-1-5-20-16/h1-5,10H,6-9,11H2
InChIKeyKWMSSQJBQXSBBM-UHFFFAOYSA-N
XLogP2.20
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.39
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)sulfanyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(2,4-difluorophenyl)sulfanyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (CID 8633328) is 2-(2,4-difluorophenyl)sulfanyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(2,4-difluorophenyl)sulfanyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(2,4-difluorophenyl)sulfanyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is O=C(CSc1ccc(F)cc1F)N1CCN(c2ncccn2)CC1.
What is the InChIKey of 2-(2,4-difluorophenyl)sulfanyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The InChIKey is KWMSSQJBQXSBBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F2N4OS/c17-12-2-3-14(13(18)10-12)24-11-15(23)21-6-8-22(9-7-21)16-19-4-1-5-20-16/h1-5,10H,6-9,11H2.
What are the key properties of 2-(2,4-difluorophenyl)sulfanyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
2-(2,4-difluorophenyl)sulfanyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone has a molecular weight of 350.39 g/mol, XLogP of 2.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorophenyl)sulfanyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 8633328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).