4-[3-(3-tert-butyl-4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]benzamide

C21H23N3O3 — CID 145103072

IUPAC4-[3-(3-tert-butyl-4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]benzamide
SMILESCCOc1ccc(-c2noc(-c3ccc(C(N)=O)cc3)n2)cc1C(C)(C)C
InChIInChI=1S/C21H23N3O3/c1-5-26-17-11-10-15(12-16(17)21(2,3)4)19-23-20(27-24-19)14-8-6-13(7-9-14)18(22)25/h6-12H,5H2,1-4H3,(H2,22,25)
InChIKeyLPHUUHFRXHHAER-UHFFFAOYSA-N
MW365.43 g/mol
LogP4.20
Rot. Bonds5

About 4-[3-(3-tert-butyl-4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]benzamide

4-[3-(3-tert-butyl-4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]benzamide (PubChem CID 145103072) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is 4-[3-(3-tert-butyl-4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]benzamide.

Molecular Properties

Compound Name4-[3-(3-tert-butyl-4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]benzamide
PubChem CID145103072
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC Name4-[3-(3-tert-butyl-4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]benzamide
SMILESCCOc1ccc(-c2noc(-c3ccc(C(N)=O)cc3)n2)cc1C(C)(C)C
InChIInChI=1S/C21H23N3O3/c1-5-26-17-11-10-15(12-16(17)21(2,3)4)19-23-20(27-24-19)14-8-6-13(7-9-14)18(22)25/h6-12H,5H2,1-4H3,(H2,22,25)
InChIKeyLPHUUHFRXHHAER-UHFFFAOYSA-N
XLogP4.20
TPSA91.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[3-[3-tert-butyl-4-(ethoxymethoxy)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]ethanone
CID 166804578
4-[3-(3-tert-butyl-4-propylphenyl)-1,2,4-oxadiazol-5-yl]benzamide
CID 166804559
2-[4-[5-(4-tert-butylphenyl)-1,2,4-oxadiazol-3-yl]-2-ethoxyphenoxy]acetic acid
CID 23010359
2-[4-[5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-ethoxyphenoxy]acetic acid
CID 23010360
3-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]aniline
CID 42281999
1-[4-[3-(5-bromo-2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]propan-1-one
CID 167946886
ethyl (2R)-2-[4-[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenoxy]propanoate
CID 58404479
ethyl 2-[4-[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenoxy]propanoate
CID 76777846
4-[3-[4-(3-oxopropoxy)-3-pyrrolidin-1-ylphenyl]-1,2,4-oxadiazol-5-yl]benzamide
CID 145103074
1-(3-tert-butyl-4-ethoxyphenyl)-2-chloroethanone
CID 82263853
ethyl 5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole-3-carboxylate
CID 63379413
[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-methylphenyl]methanol
CID 25110365

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-tert-butyl-4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]benzamide?
The IUPAC name of 4-[3-(3-tert-butyl-4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]benzamide (CID 145103072) is 4-[3-(3-tert-butyl-4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]benzamide.
What is the SMILES notation for 4-[3-(3-tert-butyl-4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]benzamide?
The canonical SMILES for 4-[3-(3-tert-butyl-4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]benzamide is CCOc1ccc(-c2noc(-c3ccc(C(N)=O)cc3)n2)cc1C(C)(C)C.
What is the InChIKey of 4-[3-(3-tert-butyl-4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]benzamide?
The InChIKey is LPHUUHFRXHHAER-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3/c1-5-26-17-11-10-15(12-16(17)21(2,3)4)19-23-20(27-24-19)14-8-6-13(7-9-14)18(22)25/h6-12H,5H2,1-4H3,(H2,22,25).
What are the key properties of 4-[3-(3-tert-butyl-4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]benzamide?
4-[3-(3-tert-butyl-4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]benzamide has a molecular weight of 365.43 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-tert-butyl-4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]benzamide is sourced from PubChem (CID 145103072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).