2-[4-[2-fluoro-4-[5-(2-methylsulfinylpropyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]phenyl]acetonitrile

C21H21FN2O2S — CID 144951918

IUPAC2-[4-[2-fluoro-4-[5-(2-methylsulfinylpropyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]phenyl]acetonitrile
SMILESCC(CC1CC(c2ccc(-c3ccc(CC#N)cc3)c(F)c2)=NO1)S(C)=O
InChIInChI=1S/C21H21FN2O2S/c1-14(27(2)25)11-18-13-21(24-26-18)17-7-8-19(20(22)12-17)16-5-3-15(4-6-16)9-10-23/h3-8,12,14,18H,9,11,13H2,1-2H3
InChIKeyHJVIZGGASKHPJZ-UHFFFAOYSA-N
MW384.48 g/mol
LogP4.21
Rot. Bonds6

About 2-[4-[2-fluoro-4-[5-(2-methylsulfinylpropyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]phenyl]acetonitrile

2-[4-[2-fluoro-4-[5-(2-methylsulfinylpropyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]phenyl]acetonitrile (PubChem CID 144951918) has the molecular formula C21H21FN2O2S and a molecular weight of 384.48 g/mol. Its IUPAC name is 2-[4-[2-fluoro-4-[5-(2-methylsulfinylpropyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[2-fluoro-4-[5-(2-methylsulfinylpropyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]phenyl]acetonitrile
PubChem CID144951918
Molecular FormulaC21H21FN2O2S
Molecular Weight384.48 g/mol
Exact Mass384.13
IUPAC Name2-[4-[2-fluoro-4-[5-(2-methylsulfinylpropyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]phenyl]acetonitrile
SMILESCC(CC1CC(c2ccc(-c3ccc(CC#N)cc3)c(F)c2)=NO1)S(C)=O
InChIInChI=1S/C21H21FN2O2S/c1-14(27(2)25)11-18-13-21(24-26-18)17-7-8-19(20(22)12-17)16-5-3-15(4-6-16)9-10-23/h3-8,12,14,18H,9,11,13H2,1-2H3
InChIKeyHJVIZGGASKHPJZ-UHFFFAOYSA-N
XLogP4.21
TPSA62.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-[4-[4-(cyanomethyl)phenyl]-3-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide
CID 123295195
(2R)-4-[(5S)-3-[4-[4-(cyanomethyl)phenyl]-3-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 129274703
3-[3-[4-[2-fluoro-4-(2-hydroxypropyl)phenyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methylsulfonylpropanamide
CID 144951979
N-[2-[3-[3-fluoro-4-[4-(2-nitrosopropan-2-yl)phenyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-1-methylsulfanylethyl]formamide
CID 134591173
N-[[3-[4-[4-[5-(acetamidomethyl)-4,5-dihydro-1,2-oxazol-3-yl]-2-fluorophenyl]-3-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 59749473
[3-(3,4-difluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanol
CID 22022982
[(5R)-3-[4-[4-(1,3-dimethylazetidin-3-yl)sulfonylphenyl]-3-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]methanol
CID 155466595
2-[(5R)-3-(4-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetonitrile
CID 89274764
2-[(5S)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetonitrile
CID 51674838
[(5R)-3-(4-bromo-3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanol
CID 124581701
3-[3-fluoro-4-[2-fluoro-4-[5-[(4-methyltriazol-1-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]phenyl]-5-[(4-methyltriazol-1-yl)methyl]-4,5-dihydro-1,2-oxazole
CID 59749498
N-methylhydroxylamine;2-methylsulfinyl-3-[3-[4-(4-propylphenyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]propanal
CID 144951914

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-fluoro-4-[5-(2-methylsulfinylpropyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]phenyl]acetonitrile?
The IUPAC name of 2-[4-[2-fluoro-4-[5-(2-methylsulfinylpropyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]phenyl]acetonitrile (CID 144951918) is 2-[4-[2-fluoro-4-[5-(2-methylsulfinylpropyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]phenyl]acetonitrile.
What is the SMILES notation for 2-[4-[2-fluoro-4-[5-(2-methylsulfinylpropyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]phenyl]acetonitrile?
The canonical SMILES for 2-[4-[2-fluoro-4-[5-(2-methylsulfinylpropyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]phenyl]acetonitrile is CC(CC1CC(c2ccc(-c3ccc(CC#N)cc3)c(F)c2)=NO1)S(C)=O.
What is the InChIKey of 2-[4-[2-fluoro-4-[5-(2-methylsulfinylpropyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]phenyl]acetonitrile?
The InChIKey is HJVIZGGASKHPJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O2S/c1-14(27(2)25)11-18-13-21(24-26-18)17-7-8-19(20(22)12-17)16-5-3-15(4-6-16)9-10-23/h3-8,12,14,18H,9,11,13H2,1-2H3.
What are the key properties of 2-[4-[2-fluoro-4-[5-(2-methylsulfinylpropyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]phenyl]acetonitrile?
2-[4-[2-fluoro-4-[5-(2-methylsulfinylpropyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]phenyl]acetonitrile has a molecular weight of 384.48 g/mol, XLogP of 4.21, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-fluoro-4-[5-(2-methylsulfinylpropyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]phenyl]acetonitrile is sourced from PubChem (CID 144951918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).