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

C21H26N4O5 — CID 10905756

IUPAC2-amino-1-[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(=O)CN)cc(OC)c1OC
InChIInChI=1S/C21H26N4O5/c1-24(2)15-8-6-13(7-9-15)20-23-25(18(26)12-22)21(30-20)14-10-16(27-3)19(29-5)17(11-14)28-4/h6-11,21H,12,22H2,1-5H3
InChIKeyCYHAIJISZIDAPK-UHFFFAOYSA-N
MW414.46 g/mol
LogP1.96
Rot. Bonds7

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

2-amino-1-[5-[4-(dimethylamino)phenyl]-2-(3,4,5-trimethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone (PubChem CID 10905756) has the molecular formula C21H26N4O5 and a molecular weight of 414.46 g/mol. Its IUPAC name is 2-amino-1-[5-[4-(dimethylamino)phenyl]-2-(3,4,5-trimethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone.

Molecular Properties

Compound Name2-amino-1-[5-[4-(dimethylamino)phenyl]-2-(3,4,5-trimethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
PubChem CID10905756
Molecular FormulaC21H26N4O5
Molecular Weight414.46 g/mol
Exact Mass414.19
IUPAC Name2-amino-1-[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(=O)CN)cc(OC)c1OC
InChIInChI=1S/C21H26N4O5/c1-24(2)15-8-6-13(7-9-15)20-23-25(18(26)12-22)21(30-20)14-10-16(27-3)19(29-5)17(11-14)28-4/h6-11,21H,12,22H2,1-5H3
InChIKeyCYHAIJISZIDAPK-UHFFFAOYSA-N
XLogP1.96
TPSA98.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[5-[4-(dimethylamino)phenyl]-2-(3,4,5-trimethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
The IUPAC name of 2-amino-1-[5-[4-(dimethylamino)phenyl]-2-(3,4,5-trimethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone (CID 10905756) is 2-amino-1-[5-[4-(dimethylamino)phenyl]-2-(3,4,5-trimethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone.
What is the SMILES notation for 2-amino-1-[5-[4-(dimethylamino)phenyl]-2-(3,4,5-trimethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
The canonical SMILES for 2-amino-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(=O)CN)cc(OC)c1OC.
What is the InChIKey of 2-amino-1-[5-[4-(dimethylamino)phenyl]-2-(3,4,5-trimethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
The InChIKey is CYHAIJISZIDAPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O5/c1-24(2)15-8-6-13(7-9-15)20-23-25(18(26)12-22)21(30-20)14-10-16(27-3)19(29-5)17(11-14)28-4/h6-11,21H,12,22H2,1-5H3.
What are the key properties of 2-amino-1-[5-[4-(dimethylamino)phenyl]-2-(3,4,5-trimethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
2-amino-1-[5-[4-(dimethylamino)phenyl]-2-(3,4,5-trimethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone has a molecular weight of 414.46 g/mol, XLogP of 1.96, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[5-[4-(dimethylamino)phenyl]-2-(3,4,5-trimethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone is sourced from PubChem (CID 10905756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).