5-[[(2S)-2-(4-chlorophenyl)-2-piperidin-1-ylethyl]amino]-2-phenyl-1,3-oxazole-4-carbonitrile

C23H23ClN4O — CID 34925081

IUPAC5-[[(2S)-2-(4-chlorophenyl)-2-piperidin-1-ylethyl]amino]-2-phenyl-1,3-oxazole-4-carbonitrile
SMILESN#Cc1nc(-c2ccccc2)oc1NC[C@H](c1ccc(Cl)cc1)N1CCCCC1
InChIInChI=1S/C23H23ClN4O/c24-19-11-9-17(10-12-19)21(28-13-5-2-6-14-28)16-26-23-20(15-25)27-22(29-23)18-7-3-1-4-8-18/h1,3-4,7-12,21,26H,2,5-6,13-14,16H2/t21-/m1/s1
InChIKeyJEYJFXZRIGYEJP-OAQYLSRUSA-N
MW406.92 g/mol
LogP5.51
Rot. Bonds6

About 5-[[(2S)-2-(4-chlorophenyl)-2-piperidin-1-ylethyl]amino]-2-phenyl-1,3-oxazole-4-carbonitrile

5-[[(2S)-2-(4-chlorophenyl)-2-piperidin-1-ylethyl]amino]-2-phenyl-1,3-oxazole-4-carbonitrile (PubChem CID 34925081) has the molecular formula C23H23ClN4O and a molecular weight of 406.92 g/mol. Its IUPAC name is 5-[[(2S)-2-(4-chlorophenyl)-2-piperidin-1-ylethyl]amino]-2-phenyl-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name5-[[(2S)-2-(4-chlorophenyl)-2-piperidin-1-ylethyl]amino]-2-phenyl-1,3-oxazole-4-carbonitrile
PubChem CID34925081
Molecular FormulaC23H23ClN4O
Molecular Weight406.92 g/mol
Exact Mass406.16
IUPAC Name5-[[(2S)-2-(4-chlorophenyl)-2-piperidin-1-ylethyl]amino]-2-phenyl-1,3-oxazole-4-carbonitrile
SMILESN#Cc1nc(-c2ccccc2)oc1NC[C@H](c1ccc(Cl)cc1)N1CCCCC1
InChIInChI=1S/C23H23ClN4O/c24-19-11-9-17(10-12-19)21(28-13-5-2-6-14-28)16-26-23-20(15-25)27-22(29-23)18-7-3-1-4-8-18/h1,3-4,7-12,21,26H,2,5-6,13-14,16H2/t21-/m1/s1
InChIKeyJEYJFXZRIGYEJP-OAQYLSRUSA-N
XLogP5.51
TPSA65.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.92
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(2-phenyl-2-piperidin-1-ylethyl)amino]-2-pyridin-3-yl-1,3-oxazole-4-carbonitrile
CID 46300372
2-(4-chlorophenyl)-5-[[(2R)-2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]-1,3-oxazole-4-carbonitrile
CID 35345526
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-(4-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]-1,3-oxazole-4-carbonitrile
CID 46300085
2-[4-[(2-chlorophenyl)methoxy]phenyl]-5-[[(2S)-2-(4-chlorophenyl)-2-morpholin-4-ylethyl]amino]-1,3-oxazole-4-carbonitrile
CID 98199295
2-[4-[(2-chlorophenyl)methoxy]phenyl]-5-[[(2R)-2-(4-chlorophenyl)-2-morpholin-4-ylethyl]amino]-1,3-oxazole-4-carbonitrile
CID 98199294
2-[4-[(2-chlorophenyl)methoxy]phenyl]-5-[[(2R)-2-(4-ethylphenyl)-2-pyrrolidin-1-ylethyl]amino]-1,3-oxazole-4-carbonitrile
CID 51699172
5-[[2-(4-chlorophenyl)-2-piperidin-1-ylethyl]amino]-2-[2-(4-fluorophenyl)ethenyl]-1,3-oxazole-4-carbonitrile
CID 171145904
2-(4-methylphenyl)-5-[[(2R)-2-(4-methylphenyl)-2-morpholin-4-ylethyl]amino]-1,3-oxazole-4-carbonitrile
CID 35180679
N-[2-(4-chlorophenyl)-2-piperidin-1-ylethyl]-4-cyano-2-(4-methylphenyl)-1,3-oxazole-5-sulfonamide
CID 138392484
5-[[(2R)-2-(4-tert-butylphenyl)-2-piperidin-1-ylethyl]amino]-2-[(4-chlorophenoxy)methyl]-1,3-oxazole-4-carbonitrile
CID 51699180
2-(furan-2-yl)-5-[[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]amino]-1,3-oxazole-4-carbonitrile
CID 139582550

Frequently Asked Questions

What is the IUPAC name of 5-[[(2S)-2-(4-chlorophenyl)-2-piperidin-1-ylethyl]amino]-2-phenyl-1,3-oxazole-4-carbonitrile?
The IUPAC name of 5-[[(2S)-2-(4-chlorophenyl)-2-piperidin-1-ylethyl]amino]-2-phenyl-1,3-oxazole-4-carbonitrile (CID 34925081) is 5-[[(2S)-2-(4-chlorophenyl)-2-piperidin-1-ylethyl]amino]-2-phenyl-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 5-[[(2S)-2-(4-chlorophenyl)-2-piperidin-1-ylethyl]amino]-2-phenyl-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 5-[[(2S)-2-(4-chlorophenyl)-2-piperidin-1-ylethyl]amino]-2-phenyl-1,3-oxazole-4-carbonitrile is N#Cc1nc(-c2ccccc2)oc1NC[C@H](c1ccc(Cl)cc1)N1CCCCC1.
What is the InChIKey of 5-[[(2S)-2-(4-chlorophenyl)-2-piperidin-1-ylethyl]amino]-2-phenyl-1,3-oxazole-4-carbonitrile?
The InChIKey is JEYJFXZRIGYEJP-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H23ClN4O/c24-19-11-9-17(10-12-19)21(28-13-5-2-6-14-28)16-26-23-20(15-25)27-22(29-23)18-7-3-1-4-8-18/h1,3-4,7-12,21,26H,2,5-6,13-14,16H2/t21-/m1/s1.
What are the key properties of 5-[[(2S)-2-(4-chlorophenyl)-2-piperidin-1-ylethyl]amino]-2-phenyl-1,3-oxazole-4-carbonitrile?
5-[[(2S)-2-(4-chlorophenyl)-2-piperidin-1-ylethyl]amino]-2-phenyl-1,3-oxazole-4-carbonitrile has a molecular weight of 406.92 g/mol, XLogP of 5.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2S)-2-(4-chlorophenyl)-2-piperidin-1-ylethyl]amino]-2-phenyl-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 34925081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).