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

C18H21N3O3 — CID 714112

IUPAC5-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-[(4-methylphenoxy)methyl]-1,3-oxazole-4-carbonitrile
SMILESCc1ccc(OCc2nc(C#N)c(N3C[C@H](C)O[C@@H](C)C3)o2)cc1
InChIInChI=1S/C18H21N3O3/c1-12-4-6-15(7-5-12)22-11-17-20-16(8-19)18(24-17)21-9-13(2)23-14(3)10-21/h4-7,13-14H,9-11H2,1-3H3/t13-,14-/m0/s1
InChIKeySTCVSAJKSOLTLV-KBPBESRZSA-N
MW327.38 g/mol
LogP3.05
Rot. Bonds4

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

5-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-[(4-methylphenoxy)methyl]-1,3-oxazole-4-carbonitrile (PubChem CID 714112) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is 5-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-[(4-methylphenoxy)methyl]-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name5-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-[(4-methylphenoxy)methyl]-1,3-oxazole-4-carbonitrile
PubChem CID714112
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name5-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-[(4-methylphenoxy)methyl]-1,3-oxazole-4-carbonitrile
SMILESCc1ccc(OCc2nc(C#N)c(N3C[C@H](C)O[C@@H](C)C3)o2)cc1
InChIInChI=1S/C18H21N3O3/c1-12-4-6-15(7-5-12)22-11-17-20-16(8-19)18(24-17)21-9-13(2)23-14(3)10-21/h4-7,13-14H,9-11H2,1-3H3/t13-,14-/m0/s1
InChIKeySTCVSAJKSOLTLV-KBPBESRZSA-N
XLogP3.05
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4-bromophenoxy)methyl]-5-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-1,3-oxazole-4-carbonitrile
CID 1177321
5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[(4-methylphenoxy)methyl]-1,3-oxazole-4-carbonitrile
CID 713880
2-[(4-bromophenoxy)methyl]-5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-1,3-oxazole-4-carbonitrile
CID 1177306
5-(4-benzylpiperidin-1-yl)-2-[(4-methylphenoxy)methyl]-1,3-oxazole-4-carbonitrile
CID 1177296
5-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-[5-[(4-methoxyphenoxy)methyl]furan-2-yl]-1,3-oxazole-4-carbonitrile
CID 42587520
5-(2,6-dimethylmorpholin-4-yl)-2-(naphthalen-1-ylmethyl)-1,3-oxazole-4-carbonitrile
CID 664674
5-(2,6-dimethylmorpholin-4-yl)-2-[5-[(2,5-dimethylphenoxy)methyl]furan-2-yl]-1,3-oxazole-4-carbonitrile
CID 44616223
5-(4-benzylpiperidin-1-yl)-2-[(4-phenylphenoxy)methyl]-1,3-oxazole-4-carbonitrile
CID 18822814
5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[(2-fluorophenoxy)methyl]-1,3-oxazole-4-carbonitrile
CID 713910
2-(4-chlorophenyl)-5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,3-oxazole-4-carbonitrile
CID 949736
1-[2-[(4-chlorophenoxy)methyl]-4-cyano-1,3-oxazol-5-yl]piperidine-4-carboxylic acid
CID 22300072
1-[4-cyano-2-[(4-fluorophenoxy)methyl]-1,3-oxazol-5-yl]piperidine-4-carboxamide
CID 1080230

Frequently Asked Questions

What is the IUPAC name of 5-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-[(4-methylphenoxy)methyl]-1,3-oxazole-4-carbonitrile?
The IUPAC name of 5-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-[(4-methylphenoxy)methyl]-1,3-oxazole-4-carbonitrile (CID 714112) is 5-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-[(4-methylphenoxy)methyl]-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 5-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-[(4-methylphenoxy)methyl]-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 5-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-[(4-methylphenoxy)methyl]-1,3-oxazole-4-carbonitrile is Cc1ccc(OCc2nc(C#N)c(N3C[C@H](C)O[C@@H](C)C3)o2)cc1.
What is the InChIKey of 5-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-[(4-methylphenoxy)methyl]-1,3-oxazole-4-carbonitrile?
The InChIKey is STCVSAJKSOLTLV-KBPBESRZSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-12-4-6-15(7-5-12)22-11-17-20-16(8-19)18(24-17)21-9-13(2)23-14(3)10-21/h4-7,13-14H,9-11H2,1-3H3/t13-,14-/m0/s1.
What are the key properties of 5-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-[(4-methylphenoxy)methyl]-1,3-oxazole-4-carbonitrile?
5-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-[(4-methylphenoxy)methyl]-1,3-oxazole-4-carbonitrile has a molecular weight of 327.38 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-[(4-methylphenoxy)methyl]-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 714112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).