N-[(2,3-dimethoxyphenyl)methyl]-5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,2,4-oxadiazol-3-amine

C21H20N4O4 — CID 44526876

IUPACN-[(2,3-dimethoxyphenyl)methyl]-5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,2,4-oxadiazol-3-amine
SMILESCOc1cccc(CNc2noc(-c3c(-c4ccccc4)noc3C)n2)c1OC
InChIInChI=1S/C21H20N4O4/c1-13-17(18(24-28-13)14-8-5-4-6-9-14)20-23-21(25-29-20)22-12-15-10-7-11-16(26-2)19(15)27-3/h4-11H,12H2,1-3H3,(H,22,25)
InChIKeyZLCJLCXMBWUIMN-UHFFFAOYSA-N
MW392.42 g/mol
LogP4.33
Rot. Bonds7

About N-[(2,3-dimethoxyphenyl)methyl]-5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,2,4-oxadiazol-3-amine

N-[(2,3-dimethoxyphenyl)methyl]-5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,2,4-oxadiazol-3-amine (PubChem CID 44526876) has the molecular formula C21H20N4O4 and a molecular weight of 392.42 g/mol. Its IUPAC name is N-[(2,3-dimethoxyphenyl)methyl]-5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,2,4-oxadiazol-3-amine.

Molecular Properties

Compound NameN-[(2,3-dimethoxyphenyl)methyl]-5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,2,4-oxadiazol-3-amine
PubChem CID44526876
Molecular FormulaC21H20N4O4
Molecular Weight392.42 g/mol
Exact Mass392.15
IUPAC NameN-[(2,3-dimethoxyphenyl)methyl]-5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,2,4-oxadiazol-3-amine
SMILESCOc1cccc(CNc2noc(-c3c(-c4ccccc4)noc3C)n2)c1OC
InChIInChI=1S/C21H20N4O4/c1-13-17(18(24-28-13)14-8-5-4-6-9-14)20-23-21(25-29-20)22-12-15-10-7-11-16(26-2)19(15)27-3/h4-11H,12H2,1-3H3,(H,22,25)
InChIKeyZLCJLCXMBWUIMN-UHFFFAOYSA-N
XLogP4.33
TPSA95.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(2,3-dimethoxyphenyl)methyl]-5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,2,4-oxadiazol-3-amine?
The IUPAC name of N-[(2,3-dimethoxyphenyl)methyl]-5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,2,4-oxadiazol-3-amine (CID 44526876) is N-[(2,3-dimethoxyphenyl)methyl]-5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,2,4-oxadiazol-3-amine.
What is the SMILES notation for N-[(2,3-dimethoxyphenyl)methyl]-5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,2,4-oxadiazol-3-amine?
The canonical SMILES for N-[(2,3-dimethoxyphenyl)methyl]-5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,2,4-oxadiazol-3-amine is COc1cccc(CNc2noc(-c3c(-c4ccccc4)noc3C)n2)c1OC.
What is the InChIKey of N-[(2,3-dimethoxyphenyl)methyl]-5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,2,4-oxadiazol-3-amine?
The InChIKey is ZLCJLCXMBWUIMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4/c1-13-17(18(24-28-13)14-8-5-4-6-9-14)20-23-21(25-29-20)22-12-15-10-7-11-16(26-2)19(15)27-3/h4-11H,12H2,1-3H3,(H,22,25).
What are the key properties of N-[(2,3-dimethoxyphenyl)methyl]-5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,2,4-oxadiazol-3-amine?
N-[(2,3-dimethoxyphenyl)methyl]-5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,2,4-oxadiazol-3-amine has a molecular weight of 392.42 g/mol, XLogP of 4.33, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,3-dimethoxyphenyl)methyl]-5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,2,4-oxadiazol-3-amine is sourced from PubChem (CID 44526876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).