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

C17H23F3N6OS — CID 154829119

IUPAC2-[[4-(6-tert-butyl-2-methylsulfanylpyrimidin-4-yl)piperazin-1-yl]methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole
SMILESCSc1nc(N2CCN(Cc3nnc(C(F)(F)F)o3)CC2)cc(C(C)(C)C)n1
InChIInChI=1S/C17H23F3N6OS/c1-16(2,3)11-9-12(22-15(21-11)28-4)26-7-5-25(6-8-26)10-13-23-24-14(27-13)17(18,19)20/h9H,5-8,10H2,1-4H3
InChIKeyFOQWGCZWLIFABS-UHFFFAOYSA-N
MW416.47 g/mol
LogP3.22
Rot. Bonds4

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

2-[[4-(6-tert-butyl-2-methylsulfanylpyrimidin-4-yl)piperazin-1-yl]methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole (PubChem CID 154829119) has the molecular formula C17H23F3N6OS and a molecular weight of 416.47 g/mol. Its IUPAC name is 2-[[4-(6-tert-butyl-2-methylsulfanylpyrimidin-4-yl)piperazin-1-yl]methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[[4-(6-tert-butyl-2-methylsulfanylpyrimidin-4-yl)piperazin-1-yl]methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole
PubChem CID154829119
Molecular FormulaC17H23F3N6OS
Molecular Weight416.47 g/mol
Exact Mass416.16
IUPAC Name2-[[4-(6-tert-butyl-2-methylsulfanylpyrimidin-4-yl)piperazin-1-yl]methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole
SMILESCSc1nc(N2CCN(Cc3nnc(C(F)(F)F)o3)CC2)cc(C(C)(C)C)n1
InChIInChI=1S/C17H23F3N6OS/c1-16(2,3)11-9-12(22-15(21-11)28-4)26-7-5-25(6-8-26)10-13-23-24-14(27-13)17(18,19)20/h9H,5-8,10H2,1-4H3
InChIKeyFOQWGCZWLIFABS-UHFFFAOYSA-N
XLogP3.22
TPSA71.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[[4-(6-tert-butyl-2-methylsulfanylpyrimidin-4-yl)piperazin-1-yl]methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole with MolForge

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

Launch Full Analysis

Related Compounds

4-Tert-butyl-6-(5-{[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl}-octahydropyrrolo[3,4-c]pyrrol-2-yl)pyrimidine
CID 126932431
4-Cyclopropyl-6-(4-{[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl}piperazin-1-yl)pyrimidine
CID 145869085
2-Cyclopropyl-4-ethyl-6-(4-{[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl}piperazin-1-yl)pyrimidine
CID 154828962
4,5-Dimethyl-2-(methylsulfanyl)-6-(4-{[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl}piperazin-1-yl)pyrimidine
CID 155798535
4-Cyclopropyl-2-(methylsulfanyl)-6-(4-{[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl}piperazin-1-yl)pyrimidine
CID 155798621
4-Cyclobutyl-2-(methylsulfanyl)-6-(4-{[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl}piperazin-1-yl)pyrimidine
CID 155798690
4-Methyl-2-{4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]piperazin-1-yl}-6-(trifluoromethyl)pyrimidine
CID 155941730
4-Cyclobutyl-2-cyclopropyl-6-(4-{[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl}piperazin-1-yl)pyrimidine
CID 155942025
4-Tert-butyl-6-(4-{[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl}piperazin-1-yl)pyrimidine
CID 156008117
4-Ethyl-2-(methylsulfanyl)-6-(4-{[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl}piperazin-1-yl)pyrimidine
CID 163344217
6-ethyl-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-methyl-2-piperidin-1-ylpyrimidin-4-amine
CID 50970575
4-{1-[(5-Isopropyl-1,3,4-oxadiazol-2-yl)methyl]-3-piperidinyl}-2-methyl-6-(1-pyrrolidinyl)pyrimidine
CID 56898423

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(6-tert-butyl-2-methylsulfanylpyrimidin-4-yl)piperazin-1-yl]methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[[4-(6-tert-butyl-2-methylsulfanylpyrimidin-4-yl)piperazin-1-yl]methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole (CID 154829119) is 2-[[4-(6-tert-butyl-2-methylsulfanylpyrimidin-4-yl)piperazin-1-yl]methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[[4-(6-tert-butyl-2-methylsulfanylpyrimidin-4-yl)piperazin-1-yl]methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[[4-(6-tert-butyl-2-methylsulfanylpyrimidin-4-yl)piperazin-1-yl]methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole is CSc1nc(N2CCN(Cc3nnc(C(F)(F)F)o3)CC2)cc(C(C)(C)C)n1.
What is the InChIKey of 2-[[4-(6-tert-butyl-2-methylsulfanylpyrimidin-4-yl)piperazin-1-yl]methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole?
The InChIKey is FOQWGCZWLIFABS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3N6OS/c1-16(2,3)11-9-12(22-15(21-11)28-4)26-7-5-25(6-8-26)10-13-23-24-14(27-13)17(18,19)20/h9H,5-8,10H2,1-4H3.
What are the key properties of 2-[[4-(6-tert-butyl-2-methylsulfanylpyrimidin-4-yl)piperazin-1-yl]methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole?
2-[[4-(6-tert-butyl-2-methylsulfanylpyrimidin-4-yl)piperazin-1-yl]methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole has a molecular weight of 416.47 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(6-tert-butyl-2-methylsulfanylpyrimidin-4-yl)piperazin-1-yl]methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole is sourced from PubChem (CID 154829119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).