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

C14H18F2N6OS — CID 155798501

IUPAC5-[[4-[6-(difluoromethyl)-2-methylsulfanylpyrimidin-4-yl]piperazin-1-yl]methyl]-3-methyl-1,2,4-oxadiazole
SMILESCSc1nc(C(F)F)cc(N2CCN(Cc3nc(C)no3)CC2)n1
InChIInChI=1S/C14H18F2N6OS/c1-9-17-12(23-20-9)8-21-3-5-22(6-4-21)11-7-10(13(15)16)18-14(19-11)24-2/h7,13H,3-6,8H2,1-2H3
InChIKeyCATGNEBCOIFNSF-UHFFFAOYSA-N
MW356.40 g/mol
LogP2.15
Rot. Bonds5

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

5-[[4-[6-(difluoromethyl)-2-methylsulfanylpyrimidin-4-yl]piperazin-1-yl]methyl]-3-methyl-1,2,4-oxadiazole (PubChem CID 155798501) has the molecular formula C14H18F2N6OS and a molecular weight of 356.40 g/mol. Its IUPAC name is 5-[[4-[6-(difluoromethyl)-2-methylsulfanylpyrimidin-4-yl]piperazin-1-yl]methyl]-3-methyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[[4-[6-(difluoromethyl)-2-methylsulfanylpyrimidin-4-yl]piperazin-1-yl]methyl]-3-methyl-1,2,4-oxadiazole
PubChem CID155798501
Molecular FormulaC14H18F2N6OS
Molecular Weight356.40 g/mol
Exact Mass356.12
IUPAC Name5-[[4-[6-(difluoromethyl)-2-methylsulfanylpyrimidin-4-yl]piperazin-1-yl]methyl]-3-methyl-1,2,4-oxadiazole
SMILESCSc1nc(C(F)F)cc(N2CCN(Cc3nc(C)no3)CC2)n1
InChIInChI=1S/C14H18F2N6OS/c1-9-17-12(23-20-9)8-21-3-5-22(6-4-21)11-7-10(13(15)16)18-14(19-11)24-2/h7,13H,3-6,8H2,1-2H3
InChIKeyCATGNEBCOIFNSF-UHFFFAOYSA-N
XLogP2.15
TPSA71.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[6-(difluoromethyl)-2-methylsulfanylpyrimidin-4-yl]piperazin-1-yl]methyl]-3-methyl-1,2,4-oxadiazole?
The IUPAC name of 5-[[4-[6-(difluoromethyl)-2-methylsulfanylpyrimidin-4-yl]piperazin-1-yl]methyl]-3-methyl-1,2,4-oxadiazole (CID 155798501) is 5-[[4-[6-(difluoromethyl)-2-methylsulfanylpyrimidin-4-yl]piperazin-1-yl]methyl]-3-methyl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[[4-[6-(difluoromethyl)-2-methylsulfanylpyrimidin-4-yl]piperazin-1-yl]methyl]-3-methyl-1,2,4-oxadiazole?
The canonical SMILES for 5-[[4-[6-(difluoromethyl)-2-methylsulfanylpyrimidin-4-yl]piperazin-1-yl]methyl]-3-methyl-1,2,4-oxadiazole is CSc1nc(C(F)F)cc(N2CCN(Cc3nc(C)no3)CC2)n1.
What is the InChIKey of 5-[[4-[6-(difluoromethyl)-2-methylsulfanylpyrimidin-4-yl]piperazin-1-yl]methyl]-3-methyl-1,2,4-oxadiazole?
The InChIKey is CATGNEBCOIFNSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2N6OS/c1-9-17-12(23-20-9)8-21-3-5-22(6-4-21)11-7-10(13(15)16)18-14(19-11)24-2/h7,13H,3-6,8H2,1-2H3.
What are the key properties of 5-[[4-[6-(difluoromethyl)-2-methylsulfanylpyrimidin-4-yl]piperazin-1-yl]methyl]-3-methyl-1,2,4-oxadiazole?
5-[[4-[6-(difluoromethyl)-2-methylsulfanylpyrimidin-4-yl]piperazin-1-yl]methyl]-3-methyl-1,2,4-oxadiazole has a molecular weight of 356.40 g/mol, XLogP of 2.15, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[6-(difluoromethyl)-2-methylsulfanylpyrimidin-4-yl]piperazin-1-yl]methyl]-3-methyl-1,2,4-oxadiazole is sourced from PubChem (CID 155798501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).