(2S,3R)-2-(2,6-difluorophenyl)-5-hydroxy-3-(1,3-thiazol-5-yl)pentanenitrile

C14H12F2N2OS — CID 125495080

IUPAC(2S,3R)-2-(2,6-difluorophenyl)-5-hydroxy-3-(1,3-thiazol-5-yl)pentanenitrile
SMILESN#C[C@H](c1c(F)cccc1F)[C@@H](CCO)c1cncs1
InChIInChI=1S/C14H12F2N2OS/c15-11-2-1-3-12(16)14(11)10(6-17)9(4-5-19)13-7-18-8-20-13/h1-3,7-10,19H,4-5H2/t9-,10+/m1/s1
InChIKeyLNKYQPIUFWEILT-ZJUUUORDSA-N
MW294.33 g/mol
LogP3.19
Rot. Bonds5

About (2S,3R)-2-(2,6-difluorophenyl)-5-hydroxy-3-(1,3-thiazol-5-yl)pentanenitrile

(2S,3R)-2-(2,6-difluorophenyl)-5-hydroxy-3-(1,3-thiazol-5-yl)pentanenitrile (PubChem CID 125495080) has the molecular formula C14H12F2N2OS and a molecular weight of 294.33 g/mol. Its IUPAC name is (2S,3R)-2-(2,6-difluorophenyl)-5-hydroxy-3-(1,3-thiazol-5-yl)pentanenitrile.

Molecular Properties

Compound Name(2S,3R)-2-(2,6-difluorophenyl)-5-hydroxy-3-(1,3-thiazol-5-yl)pentanenitrile
PubChem CID125495080
Molecular FormulaC14H12F2N2OS
Molecular Weight294.33 g/mol
Exact Mass294.06
IUPAC Name(2S,3R)-2-(2,6-difluorophenyl)-5-hydroxy-3-(1,3-thiazol-5-yl)pentanenitrile
SMILESN#C[C@H](c1c(F)cccc1F)[C@@H](CCO)c1cncs1
InChIInChI=1S/C14H12F2N2OS/c15-11-2-1-3-12(16)14(11)10(6-17)9(4-5-19)13-7-18-8-20-13/h1-3,7-10,19H,4-5H2/t9-,10+/m1/s1
InChIKeyLNKYQPIUFWEILT-ZJUUUORDSA-N
XLogP3.19
TPSA56.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,3R)-2-(2,6-difluorophenyl)-5-hydroxy-3-(1,3-thiazol-5-yl)pentanenitrile
CID 125495077
(2R,3S)-2-(3-bromophenyl)-5-hydroxy-3-(1,3-thiazol-5-yl)pentanenitrile
CID 125495151
(2S,3S)-2-(3-bromophenyl)-5-hydroxy-3-(1,3-thiazol-5-yl)pentanenitrile
CID 125495150
3-amino-3-(1,3-thiazol-5-yl)propan-1-ol
CID 55255831
(2R,3S)-2-(2,3-difluorophenyl)-5-hydroxy-3-(1,3-oxazol-5-yl)pentanenitrile
CID 125494799
(2R,3R)-3-(5-fluorothiophen-2-yl)-5-hydroxy-2-phenylpentanenitrile
CID 125488716
3-(methylamino)-3-(1,3-thiazol-5-yl)propan-1-ol
CID 83816401
[2-(2,6-difluorophenyl)-1-(1,3-thiazol-5-yl)ethyl]hydrazine
CID 105253934
(2S,3S)-3-(6-fluoro-2-pyridinyl)-5-hydroxy-2-phenylpentanenitrile
CID 125488082
2-phenyl-2-(1,3-thiazol-5-yl)acetonitrile
CID 14782782
(3R)-3-amino-3-(2-fluoro-6-iodophenyl)propan-1-ol
CID 130706379
(2R,3R)-3-(5-chloro-2-pyridinyl)-5-hydroxy-2-phenylpentanenitrile
CID 125488231

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-(2,6-difluorophenyl)-5-hydroxy-3-(1,3-thiazol-5-yl)pentanenitrile?
The IUPAC name of (2S,3R)-2-(2,6-difluorophenyl)-5-hydroxy-3-(1,3-thiazol-5-yl)pentanenitrile (CID 125495080) is (2S,3R)-2-(2,6-difluorophenyl)-5-hydroxy-3-(1,3-thiazol-5-yl)pentanenitrile.
What is the SMILES notation for (2S,3R)-2-(2,6-difluorophenyl)-5-hydroxy-3-(1,3-thiazol-5-yl)pentanenitrile?
The canonical SMILES for (2S,3R)-2-(2,6-difluorophenyl)-5-hydroxy-3-(1,3-thiazol-5-yl)pentanenitrile is N#C[C@H](c1c(F)cccc1F)[C@@H](CCO)c1cncs1.
What is the InChIKey of (2S,3R)-2-(2,6-difluorophenyl)-5-hydroxy-3-(1,3-thiazol-5-yl)pentanenitrile?
The InChIKey is LNKYQPIUFWEILT-ZJUUUORDSA-N. The full InChI is InChI=1S/C14H12F2N2OS/c15-11-2-1-3-12(16)14(11)10(6-17)9(4-5-19)13-7-18-8-20-13/h1-3,7-10,19H,4-5H2/t9-,10+/m1/s1.
What are the key properties of (2S,3R)-2-(2,6-difluorophenyl)-5-hydroxy-3-(1,3-thiazol-5-yl)pentanenitrile?
(2S,3R)-2-(2,6-difluorophenyl)-5-hydroxy-3-(1,3-thiazol-5-yl)pentanenitrile has a molecular weight of 294.33 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-(2,6-difluorophenyl)-5-hydroxy-3-(1,3-thiazol-5-yl)pentanenitrile is sourced from PubChem (CID 125495080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).