2-[5-[(4-methoxyphenoxy)methyl]furan-2-yl]-5-[[(2R)-oxolan-2-yl]methylamino]-1,3-oxazole-4-carbonitrile

C21H21N3O5 — CID 42587530

IUPAC2-[5-[(4-methoxyphenoxy)methyl]furan-2-yl]-5-[[(2R)-oxolan-2-yl]methylamino]-1,3-oxazole-4-carbonitrile
SMILESCOc1ccc(OCc2ccc(-c3nc(C#N)c(NC[C@H]4CCCO4)o3)o2)cc1
InChIInChI=1S/C21H21N3O5/c1-25-14-4-6-15(7-5-14)27-13-17-8-9-19(28-17)21-24-18(11-22)20(29-21)23-12-16-3-2-10-26-16/h4-9,16,23H,2-3,10,12-13H2,1H3/t16-/m1/s1
InChIKeyNDGQZBCIQIZNGE-MRXNPFEDSA-N
MW395.42 g/mol
LogP3.98
Rot. Bonds8

About 2-[5-[(4-methoxyphenoxy)methyl]furan-2-yl]-5-[[(2R)-oxolan-2-yl]methylamino]-1,3-oxazole-4-carbonitrile

2-[5-[(4-methoxyphenoxy)methyl]furan-2-yl]-5-[[(2R)-oxolan-2-yl]methylamino]-1,3-oxazole-4-carbonitrile (PubChem CID 42587530) has the molecular formula C21H21N3O5 and a molecular weight of 395.42 g/mol. Its IUPAC name is 2-[5-[(4-methoxyphenoxy)methyl]furan-2-yl]-5-[[(2R)-oxolan-2-yl]methylamino]-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name2-[5-[(4-methoxyphenoxy)methyl]furan-2-yl]-5-[[(2R)-oxolan-2-yl]methylamino]-1,3-oxazole-4-carbonitrile
PubChem CID42587530
Molecular FormulaC21H21N3O5
Molecular Weight395.42 g/mol
Exact Mass395.15
IUPAC Name2-[5-[(4-methoxyphenoxy)methyl]furan-2-yl]-5-[[(2R)-oxolan-2-yl]methylamino]-1,3-oxazole-4-carbonitrile
SMILESCOc1ccc(OCc2ccc(-c3nc(C#N)c(NC[C@H]4CCCO4)o3)o2)cc1
InChIInChI=1S/C21H21N3O5/c1-25-14-4-6-15(7-5-14)27-13-17-8-9-19(28-17)21-24-18(11-22)20(29-21)23-12-16-3-2-10-26-16/h4-9,16,23H,2-3,10,12-13H2,1H3/t16-/m1/s1
InChIKeyNDGQZBCIQIZNGE-MRXNPFEDSA-N
XLogP3.98
TPSA102.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(4-methoxyphenoxy)methyl]furan-2-yl]-5-[[(2R)-oxolan-2-yl]methylamino]-1,3-oxazole-4-carbonitrile?
The IUPAC name of 2-[5-[(4-methoxyphenoxy)methyl]furan-2-yl]-5-[[(2R)-oxolan-2-yl]methylamino]-1,3-oxazole-4-carbonitrile (CID 42587530) is 2-[5-[(4-methoxyphenoxy)methyl]furan-2-yl]-5-[[(2R)-oxolan-2-yl]methylamino]-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 2-[5-[(4-methoxyphenoxy)methyl]furan-2-yl]-5-[[(2R)-oxolan-2-yl]methylamino]-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 2-[5-[(4-methoxyphenoxy)methyl]furan-2-yl]-5-[[(2R)-oxolan-2-yl]methylamino]-1,3-oxazole-4-carbonitrile is COc1ccc(OCc2ccc(-c3nc(C#N)c(NC[C@H]4CCCO4)o3)o2)cc1.
What is the InChIKey of 2-[5-[(4-methoxyphenoxy)methyl]furan-2-yl]-5-[[(2R)-oxolan-2-yl]methylamino]-1,3-oxazole-4-carbonitrile?
The InChIKey is NDGQZBCIQIZNGE-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H21N3O5/c1-25-14-4-6-15(7-5-14)27-13-17-8-9-19(28-17)21-24-18(11-22)20(29-21)23-12-16-3-2-10-26-16/h4-9,16,23H,2-3,10,12-13H2,1H3/t16-/m1/s1.
What are the key properties of 2-[5-[(4-methoxyphenoxy)methyl]furan-2-yl]-5-[[(2R)-oxolan-2-yl]methylamino]-1,3-oxazole-4-carbonitrile?
2-[5-[(4-methoxyphenoxy)methyl]furan-2-yl]-5-[[(2R)-oxolan-2-yl]methylamino]-1,3-oxazole-4-carbonitrile has a molecular weight of 395.42 g/mol, XLogP of 3.98, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(4-methoxyphenoxy)methyl]furan-2-yl]-5-[[(2R)-oxolan-2-yl]methylamino]-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 42587530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).