[4-[[5-methyl-2-(4-methylsulfanylphenyl)-1,3-oxazol-4-yl]methyl]piperazin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone

C19H22N6O2S — CID 28956966

IUPAC[4-[[5-methyl-2-(4-methylsulfanylphenyl)-1,3-oxazol-4-yl]methyl]piperazin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone
SMILESCSc1ccc(-c2nc(CN3CCN(C(=O)c4ncn[nH]4)CC3)c(C)o2)cc1
InChIInChI=1S/C19H22N6O2S/c1-13-16(22-18(27-13)14-3-5-15(28-2)6-4-14)11-24-7-9-25(10-8-24)19(26)17-20-12-21-23-17/h3-6,12H,7-11H2,1-2H3,(H,20,21,23)
InChIKeyJKKNGTKGGJYHFP-UHFFFAOYSA-N
MW398.49 g/mol
LogP2.45
Rot. Bonds5

About [4-[[5-methyl-2-(4-methylsulfanylphenyl)-1,3-oxazol-4-yl]methyl]piperazin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone

[4-[[5-methyl-2-(4-methylsulfanylphenyl)-1,3-oxazol-4-yl]methyl]piperazin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone (PubChem CID 28956966) has the molecular formula C19H22N6O2S and a molecular weight of 398.49 g/mol. Its IUPAC name is [4-[[5-methyl-2-(4-methylsulfanylphenyl)-1,3-oxazol-4-yl]methyl]piperazin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone.

Molecular Properties

Compound Name[4-[[5-methyl-2-(4-methylsulfanylphenyl)-1,3-oxazol-4-yl]methyl]piperazin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone
PubChem CID28956966
Molecular FormulaC19H22N6O2S
Molecular Weight398.49 g/mol
Exact Mass398.15
IUPAC Name[4-[[5-methyl-2-(4-methylsulfanylphenyl)-1,3-oxazol-4-yl]methyl]piperazin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone
SMILESCSc1ccc(-c2nc(CN3CCN(C(=O)c4ncn[nH]4)CC3)c(C)o2)cc1
InChIInChI=1S/C19H22N6O2S/c1-13-16(22-18(27-13)14-3-5-15(28-2)6-4-14)11-24-7-9-25(10-8-24)19(26)17-20-12-21-23-17/h3-6,12H,7-11H2,1-2H3,(H,20,21,23)
InChIKeyJKKNGTKGGJYHFP-UHFFFAOYSA-N
XLogP2.45
TPSA91.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-[[5-methyl-2-(4-methylsulfanylphenyl)-1,3-oxazol-4-yl]methyl]piperazin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone?
The IUPAC name of [4-[[5-methyl-2-(4-methylsulfanylphenyl)-1,3-oxazol-4-yl]methyl]piperazin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone (CID 28956966) is [4-[[5-methyl-2-(4-methylsulfanylphenyl)-1,3-oxazol-4-yl]methyl]piperazin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone.
What is the SMILES notation for [4-[[5-methyl-2-(4-methylsulfanylphenyl)-1,3-oxazol-4-yl]methyl]piperazin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone?
The canonical SMILES for [4-[[5-methyl-2-(4-methylsulfanylphenyl)-1,3-oxazol-4-yl]methyl]piperazin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone is CSc1ccc(-c2nc(CN3CCN(C(=O)c4ncn[nH]4)CC3)c(C)o2)cc1.
What is the InChIKey of [4-[[5-methyl-2-(4-methylsulfanylphenyl)-1,3-oxazol-4-yl]methyl]piperazin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone?
The InChIKey is JKKNGTKGGJYHFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O2S/c1-13-16(22-18(27-13)14-3-5-15(28-2)6-4-14)11-24-7-9-25(10-8-24)19(26)17-20-12-21-23-17/h3-6,12H,7-11H2,1-2H3,(H,20,21,23).
What are the key properties of [4-[[5-methyl-2-(4-methylsulfanylphenyl)-1,3-oxazol-4-yl]methyl]piperazin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone?
[4-[[5-methyl-2-(4-methylsulfanylphenyl)-1,3-oxazol-4-yl]methyl]piperazin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone has a molecular weight of 398.49 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-methyl-2-(4-methylsulfanylphenyl)-1,3-oxazol-4-yl]methyl]piperazin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone is sourced from PubChem (CID 28956966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).