(3S)-1-[(2,4-difluorophenyl)methyl]-3-pyrimidin-2-ylsulfanylpiperidin-2-one

C16H15F2N3OS — CID 124620830

IUPAC(3S)-1-[(2,4-difluorophenyl)methyl]-3-pyrimidin-2-ylsulfanylpiperidin-2-one
SMILESO=C1[C@@H](Sc2ncccn2)CCCN1Cc1ccc(F)cc1F
InChIInChI=1S/C16H15F2N3OS/c17-12-5-4-11(13(18)9-12)10-21-8-1-3-14(15(21)22)23-16-19-6-2-7-20-16/h2,4-7,9,14H,1,3,8,10H2/t14-/m0/s1
InChIKeyFZOABDZPIOWXIW-AWEZNQCLSA-N
MW335.38 g/mol
LogP3.04
Rot. Bonds4

About (3S)-1-[(2,4-difluorophenyl)methyl]-3-pyrimidin-2-ylsulfanylpiperidin-2-one

(3S)-1-[(2,4-difluorophenyl)methyl]-3-pyrimidin-2-ylsulfanylpiperidin-2-one (PubChem CID 124620830) has the molecular formula C16H15F2N3OS and a molecular weight of 335.38 g/mol. Its IUPAC name is (3S)-1-[(2,4-difluorophenyl)methyl]-3-pyrimidin-2-ylsulfanylpiperidin-2-one.

Molecular Properties

Compound Name(3S)-1-[(2,4-difluorophenyl)methyl]-3-pyrimidin-2-ylsulfanylpiperidin-2-one
PubChem CID124620830
Molecular FormulaC16H15F2N3OS
Molecular Weight335.38 g/mol
Exact Mass335.09
IUPAC Name(3S)-1-[(2,4-difluorophenyl)methyl]-3-pyrimidin-2-ylsulfanylpiperidin-2-one
SMILESO=C1[C@@H](Sc2ncccn2)CCCN1Cc1ccc(F)cc1F
InChIInChI=1S/C16H15F2N3OS/c17-12-5-4-11(13(18)9-12)10-21-8-1-3-14(15(21)22)23-16-19-6-2-7-20-16/h2,4-7,9,14H,1,3,8,10H2/t14-/m0/s1
InChIKeyFZOABDZPIOWXIW-AWEZNQCLSA-N
XLogP3.04
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-1-[(2,4-difluorophenyl)methyl]-3-pyridazin-3-ylsulfanylpiperidin-2-one
CID 124887838
(3S)-1-[(2,4-difluorophenyl)methyl]-3-(1,3-oxazol-2-ylsulfanyl)piperidin-2-one
CID 124882110
(3R)-1-[(2,4-difluorophenyl)methyl]-3-[(2S,3S)-2-methyloxolan-3-yl]sulfanylpiperidin-2-one
CID 99827186
(3R)-3-bromo-1-[(2,4-difluorophenyl)methyl]piperidin-2-one
CID 95362471
(3R)-1-[(2,4-difluorophenyl)methyl]-3-[methyl(2-pyrazol-1-ylethyl)amino]piperidin-2-one
CID 99827562
1-[(2,4-difluorophenyl)methyl]-3-(methylamino)pyrrolidin-2-one
CID 62228510
5-[[(3R)-1-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-3-yl]amino]pyridine-2-carbonitrile
CID 125138338
3-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-1-[(2,4-difluorophenyl)methyl]piperidin-2-one
CID 154754850
(3R)-1-[(2,4-difluorophenyl)methyl]-3-[[(2R)-3,4-dihydro-2H-pyran-2-yl]methylamino]piperidin-2-one
CID 124621841
5-[(2,4-difluorophenyl)methyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine
CID 115311322
1-[(2,4-difluorophenyl)methyl]-3-ethyl-1,4-diazepane-2,5-dione
CID 64882658
(3R)-N-[(3R)-1-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-3-yl]oxolane-3-carboxamide
CID 99832836

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2,4-difluorophenyl)methyl]-3-pyrimidin-2-ylsulfanylpiperidin-2-one?
The IUPAC name of (3S)-1-[(2,4-difluorophenyl)methyl]-3-pyrimidin-2-ylsulfanylpiperidin-2-one (CID 124620830) is (3S)-1-[(2,4-difluorophenyl)methyl]-3-pyrimidin-2-ylsulfanylpiperidin-2-one.
What is the SMILES notation for (3S)-1-[(2,4-difluorophenyl)methyl]-3-pyrimidin-2-ylsulfanylpiperidin-2-one?
The canonical SMILES for (3S)-1-[(2,4-difluorophenyl)methyl]-3-pyrimidin-2-ylsulfanylpiperidin-2-one is O=C1[C@@H](Sc2ncccn2)CCCN1Cc1ccc(F)cc1F.
What is the InChIKey of (3S)-1-[(2,4-difluorophenyl)methyl]-3-pyrimidin-2-ylsulfanylpiperidin-2-one?
The InChIKey is FZOABDZPIOWXIW-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H15F2N3OS/c17-12-5-4-11(13(18)9-12)10-21-8-1-3-14(15(21)22)23-16-19-6-2-7-20-16/h2,4-7,9,14H,1,3,8,10H2/t14-/m0/s1.
What are the key properties of (3S)-1-[(2,4-difluorophenyl)methyl]-3-pyrimidin-2-ylsulfanylpiperidin-2-one?
(3S)-1-[(2,4-difluorophenyl)methyl]-3-pyrimidin-2-ylsulfanylpiperidin-2-one has a molecular weight of 335.38 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(2,4-difluorophenyl)methyl]-3-pyrimidin-2-ylsulfanylpiperidin-2-one is sourced from PubChem (CID 124620830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).