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

C15H19F3N6OS — CID 163344217

IUPAC2-[[4-(6-ethyl-2-methylsulfanylpyrimidin-4-yl)piperazin-1-yl]methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole
SMILESCCc1cc(N2CCN(Cc3nnc(C(F)(F)F)o3)CC2)nc(SC)n1
InChIInChI=1S/C15H19F3N6OS/c1-3-10-8-11(20-14(19-10)26-2)24-6-4-23(5-7-24)9-12-21-22-13(25-12)15(16,17)18/h8H,3-7,9H2,1-2H3
InChIKeyGJWWOZYRCYXIAX-UHFFFAOYSA-N
MW388.42 g/mol
LogP2.48
Rot. Bonds5

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

2-[[4-(6-ethyl-2-methylsulfanylpyrimidin-4-yl)piperazin-1-yl]methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole (PubChem CID 163344217) has the molecular formula C15H19F3N6OS and a molecular weight of 388.42 g/mol. Its IUPAC name is 2-[[4-(6-ethyl-2-methylsulfanylpyrimidin-4-yl)piperazin-1-yl]methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[[4-(6-ethyl-2-methylsulfanylpyrimidin-4-yl)piperazin-1-yl]methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole
PubChem CID163344217
Molecular FormulaC15H19F3N6OS
Molecular Weight388.42 g/mol
Exact Mass388.13
IUPAC Name2-[[4-(6-ethyl-2-methylsulfanylpyrimidin-4-yl)piperazin-1-yl]methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole
SMILESCCc1cc(N2CCN(Cc3nnc(C(F)(F)F)o3)CC2)nc(SC)n1
InChIInChI=1S/C15H19F3N6OS/c1-3-10-8-11(20-14(19-10)26-2)24-6-4-23(5-7-24)9-12-21-22-13(25-12)15(16,17)18/h8H,3-7,9H2,1-2H3
InChIKeyGJWWOZYRCYXIAX-UHFFFAOYSA-N
XLogP2.48
TPSA71.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(6-ethyl-2-methylsulfanylpyrimidin-4-yl)piperazin-1-yl]methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[[4-(6-ethyl-2-methylsulfanylpyrimidin-4-yl)piperazin-1-yl]methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole (CID 163344217) is 2-[[4-(6-ethyl-2-methylsulfanylpyrimidin-4-yl)piperazin-1-yl]methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[[4-(6-ethyl-2-methylsulfanylpyrimidin-4-yl)piperazin-1-yl]methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[[4-(6-ethyl-2-methylsulfanylpyrimidin-4-yl)piperazin-1-yl]methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole is CCc1cc(N2CCN(Cc3nnc(C(F)(F)F)o3)CC2)nc(SC)n1.
What is the InChIKey of 2-[[4-(6-ethyl-2-methylsulfanylpyrimidin-4-yl)piperazin-1-yl]methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole?
The InChIKey is GJWWOZYRCYXIAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N6OS/c1-3-10-8-11(20-14(19-10)26-2)24-6-4-23(5-7-24)9-12-21-22-13(25-12)15(16,17)18/h8H,3-7,9H2,1-2H3.
What are the key properties of 2-[[4-(6-ethyl-2-methylsulfanylpyrimidin-4-yl)piperazin-1-yl]methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole?
2-[[4-(6-ethyl-2-methylsulfanylpyrimidin-4-yl)piperazin-1-yl]methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole has a molecular weight of 388.42 g/mol, XLogP of 2.48, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(6-ethyl-2-methylsulfanylpyrimidin-4-yl)piperazin-1-yl]methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole is sourced from PubChem (CID 163344217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).