1-[[5-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-pyridin-2-yl-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-one

C23H22N6O2S — CID 24667677

IUPAC1-[[5-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-pyridin-2-yl-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-one
SMILESCc1ccc(-c2nc(CSc3nnc(CN4CCCC4=O)n3-c3ccccn3)co2)cc1
InChIInChI=1S/C23H22N6O2S/c1-16-7-9-17(10-8-16)22-25-18(14-31-22)15-32-23-27-26-20(13-28-12-4-6-21(28)30)29(23)19-5-2-3-11-24-19/h2-3,5,7-11,14H,4,6,12-13,15H2,1H3
InChIKeyZZXGLUPJSAMATQ-UHFFFAOYSA-N
MW446.54 g/mol
LogP4.04
Rot. Bonds7

About 1-[[5-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-pyridin-2-yl-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-one

1-[[5-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-pyridin-2-yl-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-one (PubChem CID 24667677) has the molecular formula C23H22N6O2S and a molecular weight of 446.54 g/mol. Its IUPAC name is 1-[[5-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-pyridin-2-yl-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[[5-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-pyridin-2-yl-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-one
PubChem CID24667677
Molecular FormulaC23H22N6O2S
Molecular Weight446.54 g/mol
Exact Mass446.15
IUPAC Name1-[[5-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-pyridin-2-yl-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-one
SMILESCc1ccc(-c2nc(CSc3nnc(CN4CCCC4=O)n3-c3ccccn3)co2)cc1
InChIInChI=1S/C23H22N6O2S/c1-16-7-9-17(10-8-16)22-25-18(14-31-22)15-32-23-27-26-20(13-28-12-4-6-21(28)30)29(23)19-5-2-3-11-24-19/h2-3,5,7-11,14H,4,6,12-13,15H2,1H3
InChIKeyZZXGLUPJSAMATQ-UHFFFAOYSA-N
XLogP4.04
TPSA89.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.54
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-pyridin-2-yl-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-one?
The IUPAC name of 1-[[5-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-pyridin-2-yl-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-one (CID 24667677) is 1-[[5-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-pyridin-2-yl-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[[5-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-pyridin-2-yl-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-one?
The canonical SMILES for 1-[[5-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-pyridin-2-yl-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-one is Cc1ccc(-c2nc(CSc3nnc(CN4CCCC4=O)n3-c3ccccn3)co2)cc1.
What is the InChIKey of 1-[[5-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-pyridin-2-yl-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-one?
The InChIKey is ZZXGLUPJSAMATQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O2S/c1-16-7-9-17(10-8-16)22-25-18(14-31-22)15-32-23-27-26-20(13-28-12-4-6-21(28)30)29(23)19-5-2-3-11-24-19/h2-3,5,7-11,14H,4,6,12-13,15H2,1H3.
What are the key properties of 1-[[5-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-pyridin-2-yl-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-one?
1-[[5-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-pyridin-2-yl-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-one has a molecular weight of 446.54 g/mol, XLogP of 4.04, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-pyridin-2-yl-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 24667677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).