4-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]-1-(3-methylsulfanylphenyl)pyrrolidin-2-one

C18H23N5O2S — CID 120958198

IUPAC4-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]-1-(3-methylsulfanylphenyl)pyrrolidin-2-one
SMILESCSc1cccc(N2CC(c3nc(C4CNCCN4C)no3)CC2=O)c1
InChIInChI=1S/C18H23N5O2S/c1-22-7-6-19-10-15(22)17-20-18(25-21-17)12-8-16(24)23(11-12)13-4-3-5-14(9-13)26-2/h3-5,9,12,15,19H,6-8,10-11H2,1-2H3
InChIKeyVHRFJRSUIMNSEV-UHFFFAOYSA-N
MW373.48 g/mol
LogP1.89
Rot. Bonds4

About 4-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]-1-(3-methylsulfanylphenyl)pyrrolidin-2-one

4-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]-1-(3-methylsulfanylphenyl)pyrrolidin-2-one (PubChem CID 120958198) has the molecular formula C18H23N5O2S and a molecular weight of 373.48 g/mol. Its IUPAC name is 4-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]-1-(3-methylsulfanylphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]-1-(3-methylsulfanylphenyl)pyrrolidin-2-one
PubChem CID120958198
Molecular FormulaC18H23N5O2S
Molecular Weight373.48 g/mol
Exact Mass373.16
IUPAC Name4-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]-1-(3-methylsulfanylphenyl)pyrrolidin-2-one
SMILESCSc1cccc(N2CC(c3nc(C4CNCCN4C)no3)CC2=O)c1
InChIInChI=1S/C18H23N5O2S/c1-22-7-6-19-10-15(22)17-20-18(25-21-17)12-8-16(24)23(11-12)13-4-3-5-14(9-13)26-2/h3-5,9,12,15,19H,6-8,10-11H2,1-2H3
InChIKeyVHRFJRSUIMNSEV-UHFFFAOYSA-N
XLogP1.89
TPSA74.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.48
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]-1-(3-methylsulfanylphenyl)pyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]-1-(3-methylsulfanylphenyl)pyrrolidin-2-one?
The IUPAC name of 4-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]-1-(3-methylsulfanylphenyl)pyrrolidin-2-one (CID 120958198) is 4-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]-1-(3-methylsulfanylphenyl)pyrrolidin-2-one.
What is the SMILES notation for 4-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]-1-(3-methylsulfanylphenyl)pyrrolidin-2-one?
The canonical SMILES for 4-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]-1-(3-methylsulfanylphenyl)pyrrolidin-2-one is CSc1cccc(N2CC(c3nc(C4CNCCN4C)no3)CC2=O)c1.
What is the InChIKey of 4-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]-1-(3-methylsulfanylphenyl)pyrrolidin-2-one?
The InChIKey is VHRFJRSUIMNSEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O2S/c1-22-7-6-19-10-15(22)17-20-18(25-21-17)12-8-16(24)23(11-12)13-4-3-5-14(9-13)26-2/h3-5,9,12,15,19H,6-8,10-11H2,1-2H3.
What are the key properties of 4-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]-1-(3-methylsulfanylphenyl)pyrrolidin-2-one?
4-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]-1-(3-methylsulfanylphenyl)pyrrolidin-2-one has a molecular weight of 373.48 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]-1-(3-methylsulfanylphenyl)pyrrolidin-2-one is sourced from PubChem (CID 120958198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).