5-[[4-(3-chloro-2-methylphenoxy)phenyl]methylamino]-2-(4-methoxyphenyl)-1,3-oxazole-4-carbonitrile

C25H20ClN3O3 — CID 163347468

IUPAC5-[[4-(3-chloro-2-methylphenoxy)phenyl]methylamino]-2-(4-methoxyphenyl)-1,3-oxazole-4-carbonitrile
SMILESCOc1ccc(-c2nc(C#N)c(NCc3ccc(Oc4cccc(Cl)c4C)cc3)o2)cc1
InChIInChI=1S/C25H20ClN3O3/c1-16-21(26)4-3-5-23(16)31-20-10-6-17(7-11-20)15-28-25-22(14-27)29-24(32-25)18-8-12-19(30-2)13-9-18/h3-13,28H,15H2,1-2H3
InChIKeyTWESJFYZHPFMFS-UHFFFAOYSA-N
MW445.91 g/mol
LogP6.59
Rot. Bonds7

About 5-[[4-(3-chloro-2-methylphenoxy)phenyl]methylamino]-2-(4-methoxyphenyl)-1,3-oxazole-4-carbonitrile

5-[[4-(3-chloro-2-methylphenoxy)phenyl]methylamino]-2-(4-methoxyphenyl)-1,3-oxazole-4-carbonitrile (PubChem CID 163347468) has the molecular formula C25H20ClN3O3 and a molecular weight of 445.91 g/mol. Its IUPAC name is 5-[[4-(3-chloro-2-methylphenoxy)phenyl]methylamino]-2-(4-methoxyphenyl)-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name5-[[4-(3-chloro-2-methylphenoxy)phenyl]methylamino]-2-(4-methoxyphenyl)-1,3-oxazole-4-carbonitrile
PubChem CID163347468
Molecular FormulaC25H20ClN3O3
Molecular Weight445.91 g/mol
Exact Mass445.12
IUPAC Name5-[[4-(3-chloro-2-methylphenoxy)phenyl]methylamino]-2-(4-methoxyphenyl)-1,3-oxazole-4-carbonitrile
SMILESCOc1ccc(-c2nc(C#N)c(NCc3ccc(Oc4cccc(Cl)c4C)cc3)o2)cc1
InChIInChI=1S/C25H20ClN3O3/c1-16-21(26)4-3-5-23(16)31-20-10-6-17(7-11-20)15-28-25-22(14-27)29-24(32-25)18-8-12-19(30-2)13-9-18/h3-13,28H,15H2,1-2H3
InChIKeyTWESJFYZHPFMFS-UHFFFAOYSA-N
XLogP6.59
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.91
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-benzyl-5-[[4-(3-chloro-2-methylphenoxy)phenyl]methylamino]-1,3-oxazole-4-carbonitrile
CID 163347471
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-chlorophenyl)methylamino]-2-(4-methylphenyl)-1,3-oxazole-4-carbonitrile
CID 693657
2-(3,4-dimethoxyphenyl)-5-[[4-(3,4-dimethylphenoxy)phenyl]methylamino]-1,3-oxazole-4-carbonitrile
CID 155943099
5-[[4-(3,4-dimethylphenoxy)phenyl]methylamino]-2-(4-methylphenyl)-1,3-oxazole-4-carbonitrile
CID 155943072
4-[4-cyano-5-[(4-methoxyphenyl)methylamino]-1,3-oxazol-2-yl]-N,N-diethylbenzenesulfonamide
CID 16646253
2-(3,4-dimethoxyphenyl)-5-[(4-fluorophenyl)methylamino]-1,3-oxazole-4-carbonitrile
CID 664710
2-(4-methoxyphenyl)-5-(prop-2-enylamino)-1,3-oxazole-4-carbonitrile
CID 2941177
2-[5-[(4-methoxyphenoxy)methyl]furan-2-yl]-5-[(4-methylphenyl)methylamino]-1,3-oxazole-4-carbonitrile
CID 42587526
2-[4-[(2-chlorophenyl)methoxy]phenyl]-5-[2-(3,4-dimethoxyphenyl)ethylamino]-1,3-oxazole-4-carbonitrile
CID 18822760

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(3-chloro-2-methylphenoxy)phenyl]methylamino]-2-(4-methoxyphenyl)-1,3-oxazole-4-carbonitrile?
The IUPAC name of 5-[[4-(3-chloro-2-methylphenoxy)phenyl]methylamino]-2-(4-methoxyphenyl)-1,3-oxazole-4-carbonitrile (CID 163347468) is 5-[[4-(3-chloro-2-methylphenoxy)phenyl]methylamino]-2-(4-methoxyphenyl)-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 5-[[4-(3-chloro-2-methylphenoxy)phenyl]methylamino]-2-(4-methoxyphenyl)-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 5-[[4-(3-chloro-2-methylphenoxy)phenyl]methylamino]-2-(4-methoxyphenyl)-1,3-oxazole-4-carbonitrile is COc1ccc(-c2nc(C#N)c(NCc3ccc(Oc4cccc(Cl)c4C)cc3)o2)cc1.
What is the InChIKey of 5-[[4-(3-chloro-2-methylphenoxy)phenyl]methylamino]-2-(4-methoxyphenyl)-1,3-oxazole-4-carbonitrile?
The InChIKey is TWESJFYZHPFMFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN3O3/c1-16-21(26)4-3-5-23(16)31-20-10-6-17(7-11-20)15-28-25-22(14-27)29-24(32-25)18-8-12-19(30-2)13-9-18/h3-13,28H,15H2,1-2H3.
What are the key properties of 5-[[4-(3-chloro-2-methylphenoxy)phenyl]methylamino]-2-(4-methoxyphenyl)-1,3-oxazole-4-carbonitrile?
5-[[4-(3-chloro-2-methylphenoxy)phenyl]methylamino]-2-(4-methoxyphenyl)-1,3-oxazole-4-carbonitrile has a molecular weight of 445.91 g/mol, XLogP of 6.59, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(3-chloro-2-methylphenoxy)phenyl]methylamino]-2-(4-methoxyphenyl)-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 163347468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).