2-(4-chlorophenyl)-5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,3-oxazole-4-carbonitrile

C16H16ClN3O2 — CID 949736

IUPAC2-(4-chlorophenyl)-5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,3-oxazole-4-carbonitrile
SMILESC[C@@H]1CN(c2oc(-c3ccc(Cl)cc3)nc2C#N)C[C@H](C)O1
InChIInChI=1S/C16H16ClN3O2/c1-10-8-20(9-11(2)21-10)16-14(7-18)19-15(22-16)12-3-5-13(17)6-4-12/h3-6,10-11H,8-9H2,1-2H3/t10-,11+
InChIKeyIXPFAMKLLZWAFV-PHIMTYICSA-N
MW317.78 g/mol
LogP3.48
Rot. Bonds2

About 2-(4-chlorophenyl)-5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,3-oxazole-4-carbonitrile

2-(4-chlorophenyl)-5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,3-oxazole-4-carbonitrile (PubChem CID 949736) has the molecular formula C16H16ClN3O2 and a molecular weight of 317.78 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name2-(4-chlorophenyl)-5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,3-oxazole-4-carbonitrile
PubChem CID949736
Molecular FormulaC16H16ClN3O2
Molecular Weight317.78 g/mol
Exact Mass317.09
IUPAC Name2-(4-chlorophenyl)-5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,3-oxazole-4-carbonitrile
SMILESC[C@@H]1CN(c2oc(-c3ccc(Cl)cc3)nc2C#N)C[C@H](C)O1
InChIInChI=1S/C16H16ClN3O2/c1-10-8-20(9-11(2)21-10)16-14(7-18)19-15(22-16)12-3-5-13(17)6-4-12/h3-6,10-11H,8-9H2,1-2H3/t10-,11+
InChIKeyIXPFAMKLLZWAFV-PHIMTYICSA-N
XLogP3.48
TPSA62.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.78
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,3-oxazole-4-carbonitrile?
The IUPAC name of 2-(4-chlorophenyl)-5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,3-oxazole-4-carbonitrile (CID 949736) is 2-(4-chlorophenyl)-5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 2-(4-chlorophenyl)-5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 2-(4-chlorophenyl)-5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,3-oxazole-4-carbonitrile is C[C@@H]1CN(c2oc(-c3ccc(Cl)cc3)nc2C#N)C[C@H](C)O1.
What is the InChIKey of 2-(4-chlorophenyl)-5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,3-oxazole-4-carbonitrile?
The InChIKey is IXPFAMKLLZWAFV-PHIMTYICSA-N. The full InChI is InChI=1S/C16H16ClN3O2/c1-10-8-20(9-11(2)21-10)16-14(7-18)19-15(22-16)12-3-5-13(17)6-4-12/h3-6,10-11H,8-9H2,1-2H3/t10-,11+.
What are the key properties of 2-(4-chlorophenyl)-5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,3-oxazole-4-carbonitrile?
2-(4-chlorophenyl)-5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,3-oxazole-4-carbonitrile has a molecular weight of 317.78 g/mol, XLogP of 3.48, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 949736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).