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

C26H24N4O2S — CID 53206038

IUPAC4-[3-[4-(2-cyclopropyl-1,3-thiazol-4-yl)phenyl]-1,2,4-oxadiazol-5-yl]-1-(3,4-dimethylphenyl)pyrrolidin-2-one
SMILESCc1ccc(N2CC(c3nc(-c4ccc(-c5csc(C6CC6)n5)cc4)no3)CC2=O)cc1C
InChIInChI=1S/C26H24N4O2S/c1-15-3-10-21(11-16(15)2)30-13-20(12-23(30)31)25-28-24(29-32-25)18-6-4-17(5-7-18)22-14-33-26(27-22)19-8-9-19/h3-7,10-11,14,19-20H,8-9,12-13H2,1-2H3
InChIKeyOLFJFTPOZIWFNL-UHFFFAOYSA-N
MW456.57 g/mol
LogP5.87
Rot. Bonds5

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

4-[3-[4-(2-cyclopropyl-1,3-thiazol-4-yl)phenyl]-1,2,4-oxadiazol-5-yl]-1-(3,4-dimethylphenyl)pyrrolidin-2-one (PubChem CID 53206038) has the molecular formula C26H24N4O2S and a molecular weight of 456.57 g/mol. Its IUPAC name is 4-[3-[4-(2-cyclopropyl-1,3-thiazol-4-yl)phenyl]-1,2,4-oxadiazol-5-yl]-1-(3,4-dimethylphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-[3-[4-(2-cyclopropyl-1,3-thiazol-4-yl)phenyl]-1,2,4-oxadiazol-5-yl]-1-(3,4-dimethylphenyl)pyrrolidin-2-one
PubChem CID53206038
Molecular FormulaC26H24N4O2S
Molecular Weight456.57 g/mol
Exact Mass456.16
IUPAC Name4-[3-[4-(2-cyclopropyl-1,3-thiazol-4-yl)phenyl]-1,2,4-oxadiazol-5-yl]-1-(3,4-dimethylphenyl)pyrrolidin-2-one
SMILESCc1ccc(N2CC(c3nc(-c4ccc(-c5csc(C6CC6)n5)cc4)no3)CC2=O)cc1C
InChIInChI=1S/C26H24N4O2S/c1-15-3-10-21(11-16(15)2)30-13-20(12-23(30)31)25-28-24(29-32-25)18-6-4-17(5-7-18)22-14-33-26(27-22)19-8-9-19/h3-7,10-11,14,19-20H,8-9,12-13H2,1-2H3
InChIKeyOLFJFTPOZIWFNL-UHFFFAOYSA-N
XLogP5.87
TPSA72.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.57
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(2-cyclopropyl-1,3-thiazol-4-yl)phenyl]-1,2,4-oxadiazol-5-yl]-1-(3,4-dimethylphenyl)pyrrolidin-2-one?
The IUPAC name of 4-[3-[4-(2-cyclopropyl-1,3-thiazol-4-yl)phenyl]-1,2,4-oxadiazol-5-yl]-1-(3,4-dimethylphenyl)pyrrolidin-2-one (CID 53206038) is 4-[3-[4-(2-cyclopropyl-1,3-thiazol-4-yl)phenyl]-1,2,4-oxadiazol-5-yl]-1-(3,4-dimethylphenyl)pyrrolidin-2-one.
What is the SMILES notation for 4-[3-[4-(2-cyclopropyl-1,3-thiazol-4-yl)phenyl]-1,2,4-oxadiazol-5-yl]-1-(3,4-dimethylphenyl)pyrrolidin-2-one?
The canonical SMILES for 4-[3-[4-(2-cyclopropyl-1,3-thiazol-4-yl)phenyl]-1,2,4-oxadiazol-5-yl]-1-(3,4-dimethylphenyl)pyrrolidin-2-one is Cc1ccc(N2CC(c3nc(-c4ccc(-c5csc(C6CC6)n5)cc4)no3)CC2=O)cc1C.
What is the InChIKey of 4-[3-[4-(2-cyclopropyl-1,3-thiazol-4-yl)phenyl]-1,2,4-oxadiazol-5-yl]-1-(3,4-dimethylphenyl)pyrrolidin-2-one?
The InChIKey is OLFJFTPOZIWFNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O2S/c1-15-3-10-21(11-16(15)2)30-13-20(12-23(30)31)25-28-24(29-32-25)18-6-4-17(5-7-18)22-14-33-26(27-22)19-8-9-19/h3-7,10-11,14,19-20H,8-9,12-13H2,1-2H3.
What are the key properties of 4-[3-[4-(2-cyclopropyl-1,3-thiazol-4-yl)phenyl]-1,2,4-oxadiazol-5-yl]-1-(3,4-dimethylphenyl)pyrrolidin-2-one?
4-[3-[4-(2-cyclopropyl-1,3-thiazol-4-yl)phenyl]-1,2,4-oxadiazol-5-yl]-1-(3,4-dimethylphenyl)pyrrolidin-2-one has a molecular weight of 456.57 g/mol, XLogP of 5.87, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(2-cyclopropyl-1,3-thiazol-4-yl)phenyl]-1,2,4-oxadiazol-5-yl]-1-(3,4-dimethylphenyl)pyrrolidin-2-one is sourced from PubChem (CID 53206038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).