5-[[(2S)-2-(4-fluorophenyl)pentyl]amino]-2-phenyl-1,3-oxazole-4-carbonitrile

C21H20FN3O — CID 100829600

IUPAC5-[[(2S)-2-(4-fluorophenyl)pentyl]amino]-2-phenyl-1,3-oxazole-4-carbonitrile
SMILESCCC[C@H](CNc1oc(-c2ccccc2)nc1C#N)c1ccc(F)cc1
InChIInChI=1S/C21H20FN3O/c1-2-6-17(15-9-11-18(22)12-10-15)14-24-21-19(13-23)25-20(26-21)16-7-4-3-5-8-16/h3-5,7-12,17,24H,2,6,14H2,1H3/t17-/m1/s1
InChIKeyYBKYBJQJMIADHD-QGZVFWFLSA-N
MW349.41 g/mol
LogP5.35
Rot. Bonds7

About 5-[[(2S)-2-(4-fluorophenyl)pentyl]amino]-2-phenyl-1,3-oxazole-4-carbonitrile

5-[[(2S)-2-(4-fluorophenyl)pentyl]amino]-2-phenyl-1,3-oxazole-4-carbonitrile (PubChem CID 100829600) has the molecular formula C21H20FN3O and a molecular weight of 349.41 g/mol. Its IUPAC name is 5-[[(2S)-2-(4-fluorophenyl)pentyl]amino]-2-phenyl-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name5-[[(2S)-2-(4-fluorophenyl)pentyl]amino]-2-phenyl-1,3-oxazole-4-carbonitrile
PubChem CID100829600
Molecular FormulaC21H20FN3O
Molecular Weight349.41 g/mol
Exact Mass349.16
IUPAC Name5-[[(2S)-2-(4-fluorophenyl)pentyl]amino]-2-phenyl-1,3-oxazole-4-carbonitrile
SMILESCCC[C@H](CNc1oc(-c2ccccc2)nc1C#N)c1ccc(F)cc1
InChIInChI=1S/C21H20FN3O/c1-2-6-17(15-9-11-18(22)12-10-15)14-24-21-19(13-23)25-20(26-21)16-7-4-3-5-8-16/h3-5,7-12,17,24H,2,6,14H2,1H3/t17-/m1/s1
InChIKeyYBKYBJQJMIADHD-QGZVFWFLSA-N
XLogP5.35
TPSA61.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.41
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-fluorophenyl)-5-[[(2R)-2-phenylbutyl]amino]-1,3-oxazole-4-carbonitrile
CID 98004987
5-[(4-fluorophenyl)methylamino]-2-(4-methoxyphenyl)-1,3-oxazole-4-carbonitrile
CID 2408635
5-[[(2S)-2-(4-chlorophenyl)-2-piperidin-1-ylethyl]amino]-2-phenyl-1,3-oxazole-4-carbonitrile
CID 34925081
5-[[1-(dimethylamino)cyclohexyl]methylamino]-2-phenyl-1,3-oxazole-4-carbonitrile
CID 51064692
2-phenyl-5-(2-piperidin-1-ium-1-ylethylamino)-1,3-oxazole-4-carbonitrile
CID 5152099
5-[(2-phenyl-2-pyrrolidin-1-ylethyl)amino]-2-pyridin-3-yl-1,3-oxazole-4-carbonitrile
CID 46300371
2-[4-[(2-chlorophenyl)methoxy]phenyl]-5-[[2-(diethylamino)-2-phenylethyl]amino]-1,3-oxazole-4-carbonitrile
CID 46299768
5-[[(2S)-2-(dimethylamino)-2-phenylethyl]amino]-2-naphthalen-1-yl-1,3-oxazole-4-carbonitrile
CID 35342753
5-[(2-phenyl-2-piperidin-1-ylethyl)amino]-2-pyridin-3-yl-1,3-oxazole-4-carbonitrile
CID 46300372
2-(3,4-dimethoxyphenyl)-5-[(4-fluorophenyl)methylamino]-1,3-oxazole-4-carbonitrile
CID 664710
2-(4-methylphenyl)-5-[[(2R)-2-(4-methylphenyl)-2-morpholin-4-ylethyl]amino]-1,3-oxazole-4-carbonitrile
CID 35180679
5-[[2-(dimethylamino)-2-(4-methylphenyl)ethyl]amino]-2-[(E)-2-(4-fluorophenyl)ethenyl]-1,3-oxazole-4-carbonitrile
CID 139582229

Frequently Asked Questions

What is the IUPAC name of 5-[[(2S)-2-(4-fluorophenyl)pentyl]amino]-2-phenyl-1,3-oxazole-4-carbonitrile?
The IUPAC name of 5-[[(2S)-2-(4-fluorophenyl)pentyl]amino]-2-phenyl-1,3-oxazole-4-carbonitrile (CID 100829600) is 5-[[(2S)-2-(4-fluorophenyl)pentyl]amino]-2-phenyl-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 5-[[(2S)-2-(4-fluorophenyl)pentyl]amino]-2-phenyl-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 5-[[(2S)-2-(4-fluorophenyl)pentyl]amino]-2-phenyl-1,3-oxazole-4-carbonitrile is CCC[C@H](CNc1oc(-c2ccccc2)nc1C#N)c1ccc(F)cc1.
What is the InChIKey of 5-[[(2S)-2-(4-fluorophenyl)pentyl]amino]-2-phenyl-1,3-oxazole-4-carbonitrile?
The InChIKey is YBKYBJQJMIADHD-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H20FN3O/c1-2-6-17(15-9-11-18(22)12-10-15)14-24-21-19(13-23)25-20(26-21)16-7-4-3-5-8-16/h3-5,7-12,17,24H,2,6,14H2,1H3/t17-/m1/s1.
What are the key properties of 5-[[(2S)-2-(4-fluorophenyl)pentyl]amino]-2-phenyl-1,3-oxazole-4-carbonitrile?
5-[[(2S)-2-(4-fluorophenyl)pentyl]amino]-2-phenyl-1,3-oxazole-4-carbonitrile has a molecular weight of 349.41 g/mol, XLogP of 5.35, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2S)-2-(4-fluorophenyl)pentyl]amino]-2-phenyl-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 100829600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).