2-[[4-(6-cyclobutyl-2-methylsulfanylpyrimidin-4-yl)piperazin-1-yl]methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole

C17H21F3N6OS — CID 155798690

IUPAC2-[[4-(6-cyclobutyl-2-methylsulfanylpyrimidin-4-yl)piperazin-1-yl]methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole
SMILESCSc1nc(C2CCC2)cc(N2CCN(Cc3nnc(C(F)(F)F)o3)CC2)n1
InChIInChI=1S/C17H21F3N6OS/c1-28-16-21-12(11-3-2-4-11)9-13(22-16)26-7-5-25(6-8-26)10-14-23-24-15(27-14)17(18,19)20/h9,11H,2-8,10H2,1H3
InChIKeyOAYMGBYQVVIFGS-UHFFFAOYSA-N
MW414.46 g/mol
LogP3.19
Rot. Bonds5

About 2-[[4-(6-cyclobutyl-2-methylsulfanylpyrimidin-4-yl)piperazin-1-yl]methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole

2-[[4-(6-cyclobutyl-2-methylsulfanylpyrimidin-4-yl)piperazin-1-yl]methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole (PubChem CID 155798690) has the molecular formula C17H21F3N6OS and a molecular weight of 414.46 g/mol. Its IUPAC name is 2-[[4-(6-cyclobutyl-2-methylsulfanylpyrimidin-4-yl)piperazin-1-yl]methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[[4-(6-cyclobutyl-2-methylsulfanylpyrimidin-4-yl)piperazin-1-yl]methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole
PubChem CID155798690
Molecular FormulaC17H21F3N6OS
Molecular Weight414.46 g/mol
Exact Mass414.14
IUPAC Name2-[[4-(6-cyclobutyl-2-methylsulfanylpyrimidin-4-yl)piperazin-1-yl]methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole
SMILESCSc1nc(C2CCC2)cc(N2CCN(Cc3nnc(C(F)(F)F)o3)CC2)n1
InChIInChI=1S/C17H21F3N6OS/c1-28-16-21-12(11-3-2-4-11)9-13(22-16)26-7-5-25(6-8-26)10-14-23-24-15(27-14)17(18,19)20/h9,11H,2-8,10H2,1H3
InChIKeyOAYMGBYQVVIFGS-UHFFFAOYSA-N
XLogP3.19
TPSA71.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(6-cyclobutyl-2-methylsulfanylpyrimidin-4-yl)piperazin-1-yl]methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[[4-(6-cyclobutyl-2-methylsulfanylpyrimidin-4-yl)piperazin-1-yl]methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole (CID 155798690) is 2-[[4-(6-cyclobutyl-2-methylsulfanylpyrimidin-4-yl)piperazin-1-yl]methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[[4-(6-cyclobutyl-2-methylsulfanylpyrimidin-4-yl)piperazin-1-yl]methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[[4-(6-cyclobutyl-2-methylsulfanylpyrimidin-4-yl)piperazin-1-yl]methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole is CSc1nc(C2CCC2)cc(N2CCN(Cc3nnc(C(F)(F)F)o3)CC2)n1.
What is the InChIKey of 2-[[4-(6-cyclobutyl-2-methylsulfanylpyrimidin-4-yl)piperazin-1-yl]methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole?
The InChIKey is OAYMGBYQVVIFGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N6OS/c1-28-16-21-12(11-3-2-4-11)9-13(22-16)26-7-5-25(6-8-26)10-14-23-24-15(27-14)17(18,19)20/h9,11H,2-8,10H2,1H3.
What are the key properties of 2-[[4-(6-cyclobutyl-2-methylsulfanylpyrimidin-4-yl)piperazin-1-yl]methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole?
2-[[4-(6-cyclobutyl-2-methylsulfanylpyrimidin-4-yl)piperazin-1-yl]methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole has a molecular weight of 414.46 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(6-cyclobutyl-2-methylsulfanylpyrimidin-4-yl)piperazin-1-yl]methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole is sourced from PubChem (CID 155798690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).