[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetate

C24H23N3O7S — CID 55391458

IUPAC[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetate
SMILESCOc1ccc(-c2noc(COC(=O)Cc3csc(-c4ccc(OC)c(OC)c4)n3)n2)c(OC)c1
InChIInChI=1S/C24H23N3O7S/c1-29-16-6-7-17(19(11-16)31-3)23-26-21(34-27-23)12-33-22(28)10-15-13-35-24(25-15)14-5-8-18(30-2)20(9-14)32-4/h5-9,11,13H,10,12H2,1-4H3
InChIKeyMQPPBQPUFBRWAP-UHFFFAOYSA-N
MW497.53 g/mol
LogP4.18
Rot. Bonds10

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

[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetate (PubChem CID 55391458) has the molecular formula C24H23N3O7S and a molecular weight of 497.53 g/mol. Its IUPAC name is [3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Name[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetate
PubChem CID55391458
Molecular FormulaC24H23N3O7S
Molecular Weight497.53 g/mol
Exact Mass497.13
IUPAC Name[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetate
SMILESCOc1ccc(-c2noc(COC(=O)Cc3csc(-c4ccc(OC)c(OC)c4)n3)n2)c(OC)c1
InChIInChI=1S/C24H23N3O7S/c1-29-16-6-7-17(19(11-16)31-3)23-26-21(34-27-23)12-33-22(28)10-15-13-35-24(25-15)14-5-8-18(30-2)20(9-14)32-4/h5-9,11,13H,10,12H2,1-4H3
InChIKeyMQPPBQPUFBRWAP-UHFFFAOYSA-N
XLogP4.18
TPSA115.03 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.53
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Related Compounds

[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetate
CID 16611694
[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-thiophen-3-ylacetate
CID 9417383
[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(3,4,5-trimethoxyphenyl)acetate
CID 16563810
[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[(3,4-dimethoxybenzoyl)amino]acetate
CID 55390112
[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetate
CID 8920515
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]acetate
CID 55508676
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetate
CID 16611691
(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetate
CID 55404502
[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl thiophene-2-carboxylate
CID 9417998
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetate
CID 55475545
(4-acetylphenyl) 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetate
CID 8764004
[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl cyclohexanecarboxylate
CID 9416190

Frequently Asked Questions

What is the IUPAC name of [3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetate?
The IUPAC name of [3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetate (CID 55391458) is [3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for [3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetate?
The canonical SMILES for [3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetate is COc1ccc(-c2noc(COC(=O)Cc3csc(-c4ccc(OC)c(OC)c4)n3)n2)c(OC)c1.
What is the InChIKey of [3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetate?
The InChIKey is MQPPBQPUFBRWAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O7S/c1-29-16-6-7-17(19(11-16)31-3)23-26-21(34-27-23)12-33-22(28)10-15-13-35-24(25-15)14-5-8-18(30-2)20(9-14)32-4/h5-9,11,13H,10,12H2,1-4H3.
What are the key properties of [3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetate?
[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetate has a molecular weight of 497.53 g/mol, XLogP of 4.18, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 55391458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).