2-(3,4-dimethoxyphenyl)-5-[[4-(3,4-dimethylphenoxy)phenyl]methylamino]-1,3-oxazole-4-carbonitrile

C27H25N3O4 — CID 155943099

IUPAC2-(3,4-dimethoxyphenyl)-5-[[4-(3,4-dimethylphenoxy)phenyl]methylamino]-1,3-oxazole-4-carbonitrile
SMILESCOc1ccc(-c2nc(C#N)c(NCc3ccc(Oc4ccc(C)c(C)c4)cc3)o2)cc1OC
InChIInChI=1S/C27H25N3O4/c1-17-5-9-22(13-18(17)2)33-21-10-6-19(7-11-21)16-29-27-23(15-28)30-26(34-27)20-8-12-24(31-3)25(14-20)32-4/h5-14,29H,16H2,1-4H3
InChIKeyGZQGLGUQEGSGRS-UHFFFAOYSA-N
MW455.51 g/mol
LogP6.25
Rot. Bonds8

About 2-(3,4-dimethoxyphenyl)-5-[[4-(3,4-dimethylphenoxy)phenyl]methylamino]-1,3-oxazole-4-carbonitrile

2-(3,4-dimethoxyphenyl)-5-[[4-(3,4-dimethylphenoxy)phenyl]methylamino]-1,3-oxazole-4-carbonitrile (PubChem CID 155943099) has the molecular formula C27H25N3O4 and a molecular weight of 455.51 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-5-[[4-(3,4-dimethylphenoxy)phenyl]methylamino]-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-5-[[4-(3,4-dimethylphenoxy)phenyl]methylamino]-1,3-oxazole-4-carbonitrile
PubChem CID155943099
Molecular FormulaC27H25N3O4
Molecular Weight455.51 g/mol
Exact Mass455.18
IUPAC Name2-(3,4-dimethoxyphenyl)-5-[[4-(3,4-dimethylphenoxy)phenyl]methylamino]-1,3-oxazole-4-carbonitrile
SMILESCOc1ccc(-c2nc(C#N)c(NCc3ccc(Oc4ccc(C)c(C)c4)cc3)o2)cc1OC
InChIInChI=1S/C27H25N3O4/c1-17-5-9-22(13-18(17)2)33-21-10-6-19(7-11-21)16-29-27-23(15-28)30-26(34-27)20-8-12-24(31-3)25(14-20)32-4/h5-14,29H,16H2,1-4H3
InChIKeyGZQGLGUQEGSGRS-UHFFFAOYSA-N
XLogP6.25
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.51
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-[[4-(3,4-dimethylphenoxy)phenyl]methylamino]-2-(4-methylphenyl)-1,3-oxazole-4-carbonitrile
CID 155943072
2-(3,4-dimethoxyphenyl)-5-[(4-fluorophenyl)methylamino]-1,3-oxazole-4-carbonitrile
CID 664710
5-[(4-fluorophenyl)methylamino]-2-(4-methoxyphenyl)-1,3-oxazole-4-carbonitrile
CID 2408635
5-[[4-(3-chloro-2-methylphenoxy)phenyl]methylamino]-2-(4-methoxyphenyl)-1,3-oxazole-4-carbonitrile
CID 163347468
2-(4-methoxyphenyl)-5-(pyridin-4-ylmethylamino)-1,3-oxazole-4-carbonitrile
CID 17012723
5-[[4-(3,4-dimethylphenoxy)phenyl]methylamino]-2-[(4-fluorophenoxy)methyl]-1,3-oxazole-4-carbonitrile
CID 155943204
2-(3,4-dimethoxyphenyl)-5-(4-ethoxyanilino)-1,3-oxazole-4-carbonitrile
CID 18822660
2-[2-(3,4-dimethoxyphenyl)ethenyl]-5-[(4-methylphenyl)methylamino]-1,3-oxazole-4-carbonitrile
CID 4750534
5-[(4-chlorophenyl)methylamino]-2-(4-methylphenyl)-1,3-oxazole-4-carbonitrile
CID 693657
4-[4-cyano-5-[(4-methoxyphenyl)methylamino]-1,3-oxazol-2-yl]-N,N-diethylbenzenesulfonamide
CID 16646253
2-[4-[(2-chlorophenyl)methoxy]phenyl]-5-[2-(3,4-dimethoxyphenyl)ethylamino]-1,3-oxazole-4-carbonitrile
CID 18822760
2-[5-[(4-methoxyphenoxy)methyl]furan-2-yl]-5-[(4-methylphenyl)methylamino]-1,3-oxazole-4-carbonitrile
CID 42587526

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-5-[[4-(3,4-dimethylphenoxy)phenyl]methylamino]-1,3-oxazole-4-carbonitrile?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-5-[[4-(3,4-dimethylphenoxy)phenyl]methylamino]-1,3-oxazole-4-carbonitrile (CID 155943099) is 2-(3,4-dimethoxyphenyl)-5-[[4-(3,4-dimethylphenoxy)phenyl]methylamino]-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-5-[[4-(3,4-dimethylphenoxy)phenyl]methylamino]-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-5-[[4-(3,4-dimethylphenoxy)phenyl]methylamino]-1,3-oxazole-4-carbonitrile is COc1ccc(-c2nc(C#N)c(NCc3ccc(Oc4ccc(C)c(C)c4)cc3)o2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-5-[[4-(3,4-dimethylphenoxy)phenyl]methylamino]-1,3-oxazole-4-carbonitrile?
The InChIKey is GZQGLGUQEGSGRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O4/c1-17-5-9-22(13-18(17)2)33-21-10-6-19(7-11-21)16-29-27-23(15-28)30-26(34-27)20-8-12-24(31-3)25(14-20)32-4/h5-14,29H,16H2,1-4H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-5-[[4-(3,4-dimethylphenoxy)phenyl]methylamino]-1,3-oxazole-4-carbonitrile?
2-(3,4-dimethoxyphenyl)-5-[[4-(3,4-dimethylphenoxy)phenyl]methylamino]-1,3-oxazole-4-carbonitrile has a molecular weight of 455.51 g/mol, XLogP of 6.25, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-5-[[4-(3,4-dimethylphenoxy)phenyl]methylamino]-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 155943099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).