2-(4-chlorophenyl)-5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-1,3-oxazole-4-carbonitrile

C17H18ClN3O — CID 935733

IUPAC2-(4-chlorophenyl)-5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-1,3-oxazole-4-carbonitrile
SMILESC[C@@H]1C[C@@H](C)CN(c2oc(-c3ccc(Cl)cc3)nc2C#N)C1
InChIInChI=1S/C17H18ClN3O/c1-11-7-12(2)10-21(9-11)17-15(8-19)20-16(22-17)13-3-5-14(18)6-4-13/h3-6,11-12H,7,9-10H2,1-2H3/t11-,12-/m1/s1
InChIKeyHUDPFMYGLYMHEG-VXGBXAGGSA-N
MW315.80 g/mol
LogP4.35
Rot. Bonds2

About 2-(4-chlorophenyl)-5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-1,3-oxazole-4-carbonitrile

2-(4-chlorophenyl)-5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-1,3-oxazole-4-carbonitrile (PubChem CID 935733) has the molecular formula C17H18ClN3O and a molecular weight of 315.80 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name2-(4-chlorophenyl)-5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-1,3-oxazole-4-carbonitrile
PubChem CID935733
Molecular FormulaC17H18ClN3O
Molecular Weight315.80 g/mol
Exact Mass315.11
IUPAC Name2-(4-chlorophenyl)-5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-1,3-oxazole-4-carbonitrile
SMILESC[C@@H]1C[C@@H](C)CN(c2oc(-c3ccc(Cl)cc3)nc2C#N)C1
InChIInChI=1S/C17H18ClN3O/c1-11-7-12(2)10-21(9-11)17-15(8-19)20-16(22-17)13-3-5-14(18)6-4-13/h3-6,11-12H,7,9-10H2,1-2H3/t11-,12-/m1/s1
InChIKeyHUDPFMYGLYMHEG-VXGBXAGGSA-N
XLogP4.35
TPSA53.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.80
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-1,3-oxazole-4-carbonitrile?
The IUPAC name of 2-(4-chlorophenyl)-5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-1,3-oxazole-4-carbonitrile (CID 935733) is 2-(4-chlorophenyl)-5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 2-(4-chlorophenyl)-5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 2-(4-chlorophenyl)-5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-1,3-oxazole-4-carbonitrile is C[C@@H]1C[C@@H](C)CN(c2oc(-c3ccc(Cl)cc3)nc2C#N)C1.
What is the InChIKey of 2-(4-chlorophenyl)-5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-1,3-oxazole-4-carbonitrile?
The InChIKey is HUDPFMYGLYMHEG-VXGBXAGGSA-N. The full InChI is InChI=1S/C17H18ClN3O/c1-11-7-12(2)10-21(9-11)17-15(8-19)20-16(22-17)13-3-5-14(18)6-4-13/h3-6,11-12H,7,9-10H2,1-2H3/t11-,12-/m1/s1.
What are the key properties of 2-(4-chlorophenyl)-5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-1,3-oxazole-4-carbonitrile?
2-(4-chlorophenyl)-5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-1,3-oxazole-4-carbonitrile has a molecular weight of 315.80 g/mol, XLogP of 4.35, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 935733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).