(3S)-1-[(2,4-difluorophenyl)methyl]-3-(1,3-oxazol-2-ylsulfanyl)piperidin-2-one

C15H14F2N2O2S — CID 124882110

IUPAC(3S)-1-[(2,4-difluorophenyl)methyl]-3-(1,3-oxazol-2-ylsulfanyl)piperidin-2-one
SMILESO=C1[C@@H](Sc2ncco2)CCCN1Cc1ccc(F)cc1F
InChIInChI=1S/C15H14F2N2O2S/c16-11-4-3-10(12(17)8-11)9-19-6-1-2-13(14(19)20)22-15-18-5-7-21-15/h3-5,7-8,13H,1-2,6,9H2/t13-/m0/s1
InChIKeyMPVOTLUUIYGLEB-ZDUSSCGKSA-N
MW324.35 g/mol
LogP3.24
Rot. Bonds4

About (3S)-1-[(2,4-difluorophenyl)methyl]-3-(1,3-oxazol-2-ylsulfanyl)piperidin-2-one

(3S)-1-[(2,4-difluorophenyl)methyl]-3-(1,3-oxazol-2-ylsulfanyl)piperidin-2-one (PubChem CID 124882110) has the molecular formula C15H14F2N2O2S and a molecular weight of 324.35 g/mol. Its IUPAC name is (3S)-1-[(2,4-difluorophenyl)methyl]-3-(1,3-oxazol-2-ylsulfanyl)piperidin-2-one.

Molecular Properties

Compound Name(3S)-1-[(2,4-difluorophenyl)methyl]-3-(1,3-oxazol-2-ylsulfanyl)piperidin-2-one
PubChem CID124882110
Molecular FormulaC15H14F2N2O2S
Molecular Weight324.35 g/mol
Exact Mass324.07
IUPAC Name(3S)-1-[(2,4-difluorophenyl)methyl]-3-(1,3-oxazol-2-ylsulfanyl)piperidin-2-one
SMILESO=C1[C@@H](Sc2ncco2)CCCN1Cc1ccc(F)cc1F
InChIInChI=1S/C15H14F2N2O2S/c16-11-4-3-10(12(17)8-11)9-19-6-1-2-13(14(19)20)22-15-18-5-7-21-15/h3-5,7-8,13H,1-2,6,9H2/t13-/m0/s1
InChIKeyMPVOTLUUIYGLEB-ZDUSSCGKSA-N
XLogP3.24
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.35
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2,4-difluorophenyl)methyl]-3-(1,3-oxazol-2-ylsulfanyl)piperidin-2-one?
The IUPAC name of (3S)-1-[(2,4-difluorophenyl)methyl]-3-(1,3-oxazol-2-ylsulfanyl)piperidin-2-one (CID 124882110) is (3S)-1-[(2,4-difluorophenyl)methyl]-3-(1,3-oxazol-2-ylsulfanyl)piperidin-2-one.
What is the SMILES notation for (3S)-1-[(2,4-difluorophenyl)methyl]-3-(1,3-oxazol-2-ylsulfanyl)piperidin-2-one?
The canonical SMILES for (3S)-1-[(2,4-difluorophenyl)methyl]-3-(1,3-oxazol-2-ylsulfanyl)piperidin-2-one is O=C1[C@@H](Sc2ncco2)CCCN1Cc1ccc(F)cc1F.
What is the InChIKey of (3S)-1-[(2,4-difluorophenyl)methyl]-3-(1,3-oxazol-2-ylsulfanyl)piperidin-2-one?
The InChIKey is MPVOTLUUIYGLEB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H14F2N2O2S/c16-11-4-3-10(12(17)8-11)9-19-6-1-2-13(14(19)20)22-15-18-5-7-21-15/h3-5,7-8,13H,1-2,6,9H2/t13-/m0/s1.
What are the key properties of (3S)-1-[(2,4-difluorophenyl)methyl]-3-(1,3-oxazol-2-ylsulfanyl)piperidin-2-one?
(3S)-1-[(2,4-difluorophenyl)methyl]-3-(1,3-oxazol-2-ylsulfanyl)piperidin-2-one has a molecular weight of 324.35 g/mol, XLogP of 3.24, 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-(1,3-oxazol-2-ylsulfanyl)piperidin-2-one is sourced from PubChem (CID 124882110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).