1-[5-[4-(dimethylamino)phenyl]-2-(3,4,5-trimethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone

C21H25N3O5 — CID 10023857

IUPAC1-[5-[4-(dimethylamino)phenyl]-2-(3,4,5-trimethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
SMILESCOc1cc(C2OC(c3ccc(N(C)C)cc3)=NN2C(C)=O)cc(OC)c1OC
InChIInChI=1S/C21H25N3O5/c1-13(25)24-21(15-11-17(26-4)19(28-6)18(12-15)27-5)29-20(22-24)14-7-9-16(10-8-14)23(2)3/h7-12,21H,1-6H3
InChIKeyJLHZYDALLVHMAM-UHFFFAOYSA-N
MW399.45 g/mol
LogP3.02
Rot. Bonds6

About 1-[5-[4-(dimethylamino)phenyl]-2-(3,4,5-trimethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone

1-[5-[4-(dimethylamino)phenyl]-2-(3,4,5-trimethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone (PubChem CID 10023857) has the molecular formula C21H25N3O5 and a molecular weight of 399.45 g/mol. Its IUPAC name is 1-[5-[4-(dimethylamino)phenyl]-2-(3,4,5-trimethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[5-[4-(dimethylamino)phenyl]-2-(3,4,5-trimethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
PubChem CID10023857
Molecular FormulaC21H25N3O5
Molecular Weight399.45 g/mol
Exact Mass399.18
IUPAC Name1-[5-[4-(dimethylamino)phenyl]-2-(3,4,5-trimethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
SMILESCOc1cc(C2OC(c3ccc(N(C)C)cc3)=NN2C(C)=O)cc(OC)c1OC
InChIInChI=1S/C21H25N3O5/c1-13(25)24-21(15-11-17(26-4)19(28-6)18(12-15)27-5)29-20(22-24)14-7-9-16(10-8-14)23(2)3/h7-12,21H,1-6H3
InChIKeyJLHZYDALLVHMAM-UHFFFAOYSA-N
XLogP3.02
TPSA72.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[2-(3,5-dimethoxyphenyl)-5-(4-methoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 44627888
A-105972
CID 9886411
1-[2-(2,4-Dimethoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,3,4-oxadiazol-3-YL]ethan-1-one
CID 22576851
1-[5-[3-(dimethylamino)phenyl]-2-(3,4,5-trimethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 9801063
N-[2-[5-[4-(dimethylamino)phenyl]-2-(3,4,5-trimethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]-2-oxoethyl]acetamide
CID 9804089
[2-[5-[4-(dimethylamino)phenyl]-2-(3,4,5-trimethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]-2-oxoethyl] acetate
CID 9868705
1-[5-(4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 9908190
N,N-dimethyl-4-[5-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,3-oxazol-2-yl]aniline
CID 9928631
1-[5-[4-(dimethylamino)phenyl]-2-(3,4,5-trimethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]-2-hydroxyethanone
CID 9931655
1-[5-[4-(dimethylamino)phenyl]-2-(3,4,5-trimethoxyphenyl)-2H-1,3,4-thiadiazol-3-yl]ethanone
CID 10873415
2-amino-1-[5-[4-(dimethylamino)phenyl]-2-(3,4,5-trimethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 10905756
1-[5-(4-amino-3-methylphenyl)-2-(7-methoxy-1,3-benzodioxol-5-yl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 10948637

Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-(dimethylamino)phenyl]-2-(3,4,5-trimethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
The IUPAC name of 1-[5-[4-(dimethylamino)phenyl]-2-(3,4,5-trimethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone (CID 10023857) is 1-[5-[4-(dimethylamino)phenyl]-2-(3,4,5-trimethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone.
What is the SMILES notation for 1-[5-[4-(dimethylamino)phenyl]-2-(3,4,5-trimethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
The canonical SMILES for 1-[5-[4-(dimethylamino)phenyl]-2-(3,4,5-trimethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone is COc1cc(C2OC(c3ccc(N(C)C)cc3)=NN2C(C)=O)cc(OC)c1OC.
What is the InChIKey of 1-[5-[4-(dimethylamino)phenyl]-2-(3,4,5-trimethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
The InChIKey is JLHZYDALLVHMAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O5/c1-13(25)24-21(15-11-17(26-4)19(28-6)18(12-15)27-5)29-20(22-24)14-7-9-16(10-8-14)23(2)3/h7-12,21H,1-6H3.
What are the key properties of 1-[5-[4-(dimethylamino)phenyl]-2-(3,4,5-trimethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
1-[5-[4-(dimethylamino)phenyl]-2-(3,4,5-trimethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone has a molecular weight of 399.45 g/mol, XLogP of 3.02, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-(dimethylamino)phenyl]-2-(3,4,5-trimethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone is sourced from PubChem (CID 10023857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).