2-(2-fluorophenyl)sulfanyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone

C16H17FN4OS — CID 26623268

IUPAC2-(2-fluorophenyl)sulfanyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
SMILESO=C(CSc1ccccc1F)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C16H17FN4OS/c17-13-4-1-2-5-14(13)23-12-15(22)20-8-10-21(11-9-20)16-18-6-3-7-19-16/h1-7H,8-12H2
InChIKeyXNJGSTOTOKZZEC-UHFFFAOYSA-N
MW332.40 g/mol
LogP2.06
Rot. Bonds4

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

2-(2-fluorophenyl)sulfanyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (PubChem CID 26623268) has the molecular formula C16H17FN4OS and a molecular weight of 332.40 g/mol. Its IUPAC name is 2-(2-fluorophenyl)sulfanyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(2-fluorophenyl)sulfanyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
PubChem CID26623268
Molecular FormulaC16H17FN4OS
Molecular Weight332.40 g/mol
Exact Mass332.11
IUPAC Name2-(2-fluorophenyl)sulfanyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
SMILESO=C(CSc1ccccc1F)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C16H17FN4OS/c17-13-4-1-2-5-14(13)23-12-15(22)20-8-10-21(11-9-20)16-18-6-3-7-19-16/h1-7H,8-12H2
InChIKeyXNJGSTOTOKZZEC-UHFFFAOYSA-N
XLogP2.06
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenyl)sulfanyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(2-fluorophenyl)sulfanyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (CID 26623268) is 2-(2-fluorophenyl)sulfanyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(2-fluorophenyl)sulfanyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(2-fluorophenyl)sulfanyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is O=C(CSc1ccccc1F)N1CCN(c2ncccn2)CC1.
What is the InChIKey of 2-(2-fluorophenyl)sulfanyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The InChIKey is XNJGSTOTOKZZEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN4OS/c17-13-4-1-2-5-14(13)23-12-15(22)20-8-10-21(11-9-20)16-18-6-3-7-19-16/h1-7H,8-12H2.
What are the key properties of 2-(2-fluorophenyl)sulfanyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
2-(2-fluorophenyl)sulfanyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone has a molecular weight of 332.40 g/mol, XLogP of 2.06, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorophenyl)sulfanyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 26623268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).