[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate

C21H22N2O6S — CID 55366173

IUPAC[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
SMILESCOc1ccc(-c2noc(COC(=O)CCC(=O)c3cc(C)sc3C)n2)cc1OC
InChIInChI=1S/C21H22N2O6S/c1-12-9-15(13(2)30-12)16(24)6-8-20(25)28-11-19-22-21(23-29-19)14-5-7-17(26-3)18(10-14)27-4/h5,7,9-10H,6,8,11H2,1-4H3
InChIKeyXHVVDMSOUOUADX-UHFFFAOYSA-N
MW430.48 g/mol
LogP4.14
Rot. Bonds9

About [3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate

[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate (PubChem CID 55366173) has the molecular formula C21H22N2O6S and a molecular weight of 430.48 g/mol. Its IUPAC name is [3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate.

Molecular Properties

Compound Name[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
PubChem CID55366173
Molecular FormulaC21H22N2O6S
Molecular Weight430.48 g/mol
Exact Mass430.12
IUPAC Name[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
SMILESCOc1ccc(-c2noc(COC(=O)CCC(=O)c3cc(C)sc3C)n2)cc1OC
InChIInChI=1S/C21H22N2O6S/c1-12-9-15(13(2)30-12)16(24)6-8-20(25)28-11-19-22-21(23-29-19)14-5-7-17(26-3)18(10-14)27-4/h5,7,9-10H,6,8,11H2,1-4H3
InChIKeyXHVVDMSOUOUADX-UHFFFAOYSA-N
XLogP4.14
TPSA100.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.48
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
CID 8536785
[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(4-chloro-2-methylphenoxy)butanoate
CID 55364962
[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-[(2-methylbenzoyl)amino]propanoate
CID 33091507
[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3,4-dimethoxybenzoate
CID 40747862
[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(4-bromophenyl)acetate
CID 29356006
[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-bromobenzoate
CID 29170471
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
CID 7399814
[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-amino-3-methyl-1,2-thiazole-4-carboxylate
CID 167813497
[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(2-oxo-1-pyridinyl)acetate
CID 9458063
[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 3-(3,4-dimethylphenyl)sulfanylpropanoate
CID 55365866
[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 1H-indole-2-carboxylate
CID 9485299
[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(2-amino-2-oxoethoxy)benzoate
CID 8678802

Frequently Asked Questions

What is the IUPAC name of [3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate?
The IUPAC name of [3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate (CID 55366173) is [3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate.
What is the SMILES notation for [3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate?
The canonical SMILES for [3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate is COc1ccc(-c2noc(COC(=O)CCC(=O)c3cc(C)sc3C)n2)cc1OC.
What is the InChIKey of [3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate?
The InChIKey is XHVVDMSOUOUADX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O6S/c1-12-9-15(13(2)30-12)16(24)6-8-20(25)28-11-19-22-21(23-29-19)14-5-7-17(26-3)18(10-14)27-4/h5,7,9-10H,6,8,11H2,1-4H3.
What are the key properties of [3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate?
[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate has a molecular weight of 430.48 g/mol, XLogP of 4.14, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate is sourced from PubChem (CID 55366173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).