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

C18H15N5O4S — CID 60613931

IUPAC4-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-3-pyrimidin-2-yl-1,2,4-oxadiazol-5-one
SMILESCOc1ccc(-c2nc(Cn3c(-c4ncccn4)noc3=O)cs2)cc1OC
InChIInChI=1S/C18H15N5O4S/c1-25-13-5-4-11(8-14(13)26-2)17-21-12(10-28-17)9-23-16(22-27-18(23)24)15-19-6-3-7-20-15/h3-8,10H,9H2,1-2H3
InChIKeyAQEWTDJEBHZJBH-UHFFFAOYSA-N
MW397.42 g/mol
LogP2.48
Rot. Bonds6

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

4-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-3-pyrimidin-2-yl-1,2,4-oxadiazol-5-one (PubChem CID 60613931) has the molecular formula C18H15N5O4S and a molecular weight of 397.42 g/mol. Its IUPAC name is 4-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-3-pyrimidin-2-yl-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name4-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-3-pyrimidin-2-yl-1,2,4-oxadiazol-5-one
PubChem CID60613931
Molecular FormulaC18H15N5O4S
Molecular Weight397.42 g/mol
Exact Mass397.08
IUPAC Name4-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-3-pyrimidin-2-yl-1,2,4-oxadiazol-5-one
SMILESCOc1ccc(-c2nc(Cn3c(-c4ncccn4)noc3=O)cs2)cc1OC
InChIInChI=1S/C18H15N5O4S/c1-25-13-5-4-11(8-14(13)26-2)17-21-12(10-28-17)9-23-16(22-27-18(23)24)15-19-6-3-7-20-15/h3-8,10H,9H2,1-2H3
InChIKeyAQEWTDJEBHZJBH-UHFFFAOYSA-N
XLogP2.48
TPSA105.16 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.42
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-3-pyrimidin-2-yl-1,2,4-oxadiazol-5-one?
The IUPAC name of 4-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-3-pyrimidin-2-yl-1,2,4-oxadiazol-5-one (CID 60613931) is 4-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-3-pyrimidin-2-yl-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 4-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-3-pyrimidin-2-yl-1,2,4-oxadiazol-5-one?
The canonical SMILES for 4-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-3-pyrimidin-2-yl-1,2,4-oxadiazol-5-one is COc1ccc(-c2nc(Cn3c(-c4ncccn4)noc3=O)cs2)cc1OC.
What is the InChIKey of 4-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-3-pyrimidin-2-yl-1,2,4-oxadiazol-5-one?
The InChIKey is AQEWTDJEBHZJBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O4S/c1-25-13-5-4-11(8-14(13)26-2)17-21-12(10-28-17)9-23-16(22-27-18(23)24)15-19-6-3-7-20-15/h3-8,10H,9H2,1-2H3.
What are the key properties of 4-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-3-pyrimidin-2-yl-1,2,4-oxadiazol-5-one?
4-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-3-pyrimidin-2-yl-1,2,4-oxadiazol-5-one has a molecular weight of 397.42 g/mol, XLogP of 2.48, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-3-pyrimidin-2-yl-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 60613931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).