1-(4-methoxyphenyl)-4-[3-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one

C23H20N4O3S — CID 53126969

IUPAC1-(4-methoxyphenyl)-4-[3-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
SMILESCOc1ccc(N2CC(c3nc(-c4cccc(-c5csc(C)n5)c4)no3)CC2=O)cc1
InChIInChI=1S/C23H20N4O3S/c1-14-24-20(13-31-14)15-4-3-5-16(10-15)22-25-23(30-26-22)17-11-21(28)27(12-17)18-6-8-19(29-2)9-7-18/h3-10,13,17H,11-12H2,1-2H3
InChIKeyPTOOCWRZIIGTDN-UHFFFAOYSA-N
MW432.51 g/mol
LogP4.70
Rot. Bonds5

About 1-(4-methoxyphenyl)-4-[3-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one

1-(4-methoxyphenyl)-4-[3-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one (PubChem CID 53126969) has the molecular formula C23H20N4O3S and a molecular weight of 432.51 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-4-[3-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-4-[3-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
PubChem CID53126969
Molecular FormulaC23H20N4O3S
Molecular Weight432.51 g/mol
Exact Mass432.13
IUPAC Name1-(4-methoxyphenyl)-4-[3-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
SMILESCOc1ccc(N2CC(c3nc(-c4cccc(-c5csc(C)n5)c4)no3)CC2=O)cc1
InChIInChI=1S/C23H20N4O3S/c1-14-24-20(13-31-14)15-4-3-5-16(10-15)22-25-23(30-26-22)17-11-21(28)27(12-17)18-6-8-19(29-2)9-7-18/h3-10,13,17H,11-12H2,1-2H3
InChIKeyPTOOCWRZIIGTDN-UHFFFAOYSA-N
XLogP4.70
TPSA81.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.51
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-4-[3-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one?
The IUPAC name of 1-(4-methoxyphenyl)-4-[3-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one (CID 53126969) is 1-(4-methoxyphenyl)-4-[3-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-(4-methoxyphenyl)-4-[3-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one?
The canonical SMILES for 1-(4-methoxyphenyl)-4-[3-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one is COc1ccc(N2CC(c3nc(-c4cccc(-c5csc(C)n5)c4)no3)CC2=O)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-4-[3-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one?
The InChIKey is PTOOCWRZIIGTDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O3S/c1-14-24-20(13-31-14)15-4-3-5-16(10-15)22-25-23(30-26-22)17-11-21(28)27(12-17)18-6-8-19(29-2)9-7-18/h3-10,13,17H,11-12H2,1-2H3.
What are the key properties of 1-(4-methoxyphenyl)-4-[3-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one?
1-(4-methoxyphenyl)-4-[3-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one has a molecular weight of 432.51 g/mol, XLogP of 4.70, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-4-[3-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one is sourced from PubChem (CID 53126969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).