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

C26H23N3O2 — CID 155943072

IUPAC5-[[4-(3,4-dimethylphenoxy)phenyl]methylamino]-2-(4-methylphenyl)-1,3-oxazole-4-carbonitrile
SMILESCc1ccc(-c2nc(C#N)c(NCc3ccc(Oc4ccc(C)c(C)c4)cc3)o2)cc1
InChIInChI=1S/C26H23N3O2/c1-17-4-9-21(10-5-17)25-29-24(15-27)26(31-25)28-16-20-7-12-22(13-8-20)30-23-11-6-18(2)19(3)14-23/h4-14,28H,16H2,1-3H3
InChIKeyXKCOQCJSFRWDDA-UHFFFAOYSA-N
MW409.49 g/mol
LogP6.54
Rot. Bonds6

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

5-[[4-(3,4-dimethylphenoxy)phenyl]methylamino]-2-(4-methylphenyl)-1,3-oxazole-4-carbonitrile (PubChem CID 155943072) has the molecular formula C26H23N3O2 and a molecular weight of 409.49 g/mol. Its IUPAC name is 5-[[4-(3,4-dimethylphenoxy)phenyl]methylamino]-2-(4-methylphenyl)-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name5-[[4-(3,4-dimethylphenoxy)phenyl]methylamino]-2-(4-methylphenyl)-1,3-oxazole-4-carbonitrile
PubChem CID155943072
Molecular FormulaC26H23N3O2
Molecular Weight409.49 g/mol
Exact Mass409.18
IUPAC Name5-[[4-(3,4-dimethylphenoxy)phenyl]methylamino]-2-(4-methylphenyl)-1,3-oxazole-4-carbonitrile
SMILESCc1ccc(-c2nc(C#N)c(NCc3ccc(Oc4ccc(C)c(C)c4)cc3)o2)cc1
InChIInChI=1S/C26H23N3O2/c1-17-4-9-21(10-5-17)25-29-24(15-27)26(31-25)28-16-20-7-12-22(13-8-20)30-23-11-6-18(2)19(3)14-23/h4-14,28H,16H2,1-3H3
InChIKeyXKCOQCJSFRWDDA-UHFFFAOYSA-N
XLogP6.54
TPSA71.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.49
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3,4-dimethoxyphenyl)-5-[[4-(3,4-dimethylphenoxy)phenyl]methylamino]-1,3-oxazole-4-carbonitrile
CID 155943099
5-[(4-chlorophenyl)methylamino]-2-(4-methylphenyl)-1,3-oxazole-4-carbonitrile
CID 693657
5-[[4-(3,4-dimethylphenoxy)phenyl]methylamino]-2-[(4-fluorophenoxy)methyl]-1,3-oxazole-4-carbonitrile
CID 155943204
5-[(4-fluorophenyl)methylamino]-2-(4-methoxyphenyl)-1,3-oxazole-4-carbonitrile
CID 2408635
2-(4-methoxyphenyl)-5-(pyridin-4-ylmethylamino)-1,3-oxazole-4-carbonitrile
CID 17012723
2-[4-[(2-chlorophenyl)methoxy]phenyl]-5-[(4-methylphenyl)methylamino]-1,3-oxazole-4-carbonitrile
CID 18822744
5-[[4-(3-chloro-2-methylphenoxy)phenyl]methylamino]-2-(4-methoxyphenyl)-1,3-oxazole-4-carbonitrile
CID 163347468
2-(3,4-dimethoxyphenyl)-5-[(4-fluorophenyl)methylamino]-1,3-oxazole-4-carbonitrile
CID 664710
2-[5-[(4-methoxyphenoxy)methyl]furan-2-yl]-5-[(4-methylphenyl)methylamino]-1,3-oxazole-4-carbonitrile
CID 42587526
4-[4-cyano-5-[(4-methoxyphenyl)methylamino]-1,3-oxazol-2-yl]-N,N-diethylbenzenesulfonamide
CID 16646253
2-(4-tert-butylphenyl)-5-(pyridin-1-ium-4-ylmethylamino)-1,3-oxazole-4-carbonitrile
CID 4218608
2-(4-methoxyphenyl)-5-(4-methylanilino)-1,3-oxazole-4-carbonitrile
CID 23736098

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(3,4-dimethylphenoxy)phenyl]methylamino]-2-(4-methylphenyl)-1,3-oxazole-4-carbonitrile?
The IUPAC name of 5-[[4-(3,4-dimethylphenoxy)phenyl]methylamino]-2-(4-methylphenyl)-1,3-oxazole-4-carbonitrile (CID 155943072) is 5-[[4-(3,4-dimethylphenoxy)phenyl]methylamino]-2-(4-methylphenyl)-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 5-[[4-(3,4-dimethylphenoxy)phenyl]methylamino]-2-(4-methylphenyl)-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 5-[[4-(3,4-dimethylphenoxy)phenyl]methylamino]-2-(4-methylphenyl)-1,3-oxazole-4-carbonitrile is Cc1ccc(-c2nc(C#N)c(NCc3ccc(Oc4ccc(C)c(C)c4)cc3)o2)cc1.
What is the InChIKey of 5-[[4-(3,4-dimethylphenoxy)phenyl]methylamino]-2-(4-methylphenyl)-1,3-oxazole-4-carbonitrile?
The InChIKey is XKCOQCJSFRWDDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O2/c1-17-4-9-21(10-5-17)25-29-24(15-27)26(31-25)28-16-20-7-12-22(13-8-20)30-23-11-6-18(2)19(3)14-23/h4-14,28H,16H2,1-3H3.
What are the key properties of 5-[[4-(3,4-dimethylphenoxy)phenyl]methylamino]-2-(4-methylphenyl)-1,3-oxazole-4-carbonitrile?
5-[[4-(3,4-dimethylphenoxy)phenyl]methylamino]-2-(4-methylphenyl)-1,3-oxazole-4-carbonitrile has a molecular weight of 409.49 g/mol, XLogP of 6.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(3,4-dimethylphenoxy)phenyl]methylamino]-2-(4-methylphenyl)-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 155943072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).