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

C22H23N3O5 — CID 42587520

IUPAC5-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-[5-[(4-methoxyphenoxy)methyl]furan-2-yl]-1,3-oxazole-4-carbonitrile
SMILESCOc1ccc(OCc2ccc(-c3nc(C#N)c(N4C[C@H](C)O[C@@H](C)C4)o3)o2)cc1
InChIInChI=1S/C22H23N3O5/c1-14-11-25(12-15(2)28-14)22-19(10-23)24-21(30-22)20-9-8-18(29-20)13-27-17-6-4-16(26-3)5-7-17/h4-9,14-15H,11-13H2,1-3H3/t14-,15-/m0/s1
InChIKeyAAZLLCBBLFGUQG-GJZGRUSLSA-N
MW409.44 g/mol
LogP4.01
Rot. Bonds6

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

5-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-[5-[(4-methoxyphenoxy)methyl]furan-2-yl]-1,3-oxazole-4-carbonitrile (PubChem CID 42587520) has the molecular formula C22H23N3O5 and a molecular weight of 409.44 g/mol. Its IUPAC name is 5-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-[5-[(4-methoxyphenoxy)methyl]furan-2-yl]-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name5-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-[5-[(4-methoxyphenoxy)methyl]furan-2-yl]-1,3-oxazole-4-carbonitrile
PubChem CID42587520
Molecular FormulaC22H23N3O5
Molecular Weight409.44 g/mol
Exact Mass409.16
IUPAC Name5-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-[5-[(4-methoxyphenoxy)methyl]furan-2-yl]-1,3-oxazole-4-carbonitrile
SMILESCOc1ccc(OCc2ccc(-c3nc(C#N)c(N4C[C@H](C)O[C@@H](C)C4)o3)o2)cc1
InChIInChI=1S/C22H23N3O5/c1-14-11-25(12-15(2)28-14)22-19(10-23)24-21(30-22)20-9-8-18(29-20)13-27-17-6-4-16(26-3)5-7-17/h4-9,14-15H,11-13H2,1-3H3/t14-,15-/m0/s1
InChIKeyAAZLLCBBLFGUQG-GJZGRUSLSA-N
XLogP4.01
TPSA93.89 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-[5-[(4-methoxyphenoxy)methyl]furan-2-yl]-1,3-oxazole-4-carbonitrile?
The IUPAC name of 5-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-[5-[(4-methoxyphenoxy)methyl]furan-2-yl]-1,3-oxazole-4-carbonitrile (CID 42587520) is 5-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-[5-[(4-methoxyphenoxy)methyl]furan-2-yl]-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 5-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-[5-[(4-methoxyphenoxy)methyl]furan-2-yl]-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 5-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-[5-[(4-methoxyphenoxy)methyl]furan-2-yl]-1,3-oxazole-4-carbonitrile is COc1ccc(OCc2ccc(-c3nc(C#N)c(N4C[C@H](C)O[C@@H](C)C4)o3)o2)cc1.
What is the InChIKey of 5-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-[5-[(4-methoxyphenoxy)methyl]furan-2-yl]-1,3-oxazole-4-carbonitrile?
The InChIKey is AAZLLCBBLFGUQG-GJZGRUSLSA-N. The full InChI is InChI=1S/C22H23N3O5/c1-14-11-25(12-15(2)28-14)22-19(10-23)24-21(30-22)20-9-8-18(29-20)13-27-17-6-4-16(26-3)5-7-17/h4-9,14-15H,11-13H2,1-3H3/t14-,15-/m0/s1.
What are the key properties of 5-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-[5-[(4-methoxyphenoxy)methyl]furan-2-yl]-1,3-oxazole-4-carbonitrile?
5-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-[5-[(4-methoxyphenoxy)methyl]furan-2-yl]-1,3-oxazole-4-carbonitrile has a molecular weight of 409.44 g/mol, XLogP of 4.01, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-[5-[(4-methoxyphenoxy)methyl]furan-2-yl]-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 42587520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).