5-[[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]sulfanylmethyl]-3-(4-methylsulfanylphenyl)-1,2,4-oxadiazole

C20H23N5OS2 — CID 95918652

IUPAC5-[[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]sulfanylmethyl]-3-(4-methylsulfanylphenyl)-1,2,4-oxadiazole
SMILESCSc1ccc(-c2noc(CSc3cc(N4CCC(C)CC4)ncn3)n2)cc1
InChIInChI=1S/C20H23N5OS2/c1-14-7-9-25(10-8-14)17-11-19(22-13-21-17)28-12-18-23-20(24-26-18)15-3-5-16(27-2)6-4-15/h3-6,11,13-14H,7-10,12H2,1-2H3
InChIKeyHKKQQRRGYABURT-UHFFFAOYSA-N
MW413.57 g/mol
LogP4.78
Rot. Bonds6

About 5-[[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]sulfanylmethyl]-3-(4-methylsulfanylphenyl)-1,2,4-oxadiazole

5-[[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]sulfanylmethyl]-3-(4-methylsulfanylphenyl)-1,2,4-oxadiazole (PubChem CID 95918652) has the molecular formula C20H23N5OS2 and a molecular weight of 413.57 g/mol. Its IUPAC name is 5-[[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]sulfanylmethyl]-3-(4-methylsulfanylphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]sulfanylmethyl]-3-(4-methylsulfanylphenyl)-1,2,4-oxadiazole
PubChem CID95918652
Molecular FormulaC20H23N5OS2
Molecular Weight413.57 g/mol
Exact Mass413.13
IUPAC Name5-[[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]sulfanylmethyl]-3-(4-methylsulfanylphenyl)-1,2,4-oxadiazole
SMILESCSc1ccc(-c2noc(CSc3cc(N4CCC(C)CC4)ncn3)n2)cc1
InChIInChI=1S/C20H23N5OS2/c1-14-7-9-25(10-8-14)17-11-19(22-13-21-17)28-12-18-23-20(24-26-18)15-3-5-16(27-2)6-4-15/h3-6,11,13-14H,7-10,12H2,1-2H3
InChIKeyHKKQQRRGYABURT-UHFFFAOYSA-N
XLogP4.78
TPSA67.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.57
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 5-[[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]sulfanylmethyl]-3-(4-methylsulfanylphenyl)-1,2,4-oxadiazole with MolForge

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Related Compounds

3-(4-methylsulfanylphenyl)-5-[(6-piperidin-1-ylpyrimidin-4-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 95918191
3-(4-tert-butylphenyl)-5-[[6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 110278172
3-(4-tert-butylphenyl)-5-[(6-thiomorpholin-4-ylpyrimidin-4-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 95918161
3-(3-fluorophenyl)-5-[(6-thiomorpholin-4-ylpyrimidin-4-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 95918162
4-(1,3-benzodioxol-5-ylmethylsulfanyl)-6-(4-methylpiperidin-1-yl)pyrimidine
CID 95918645
3-(4-methylsulfanylphenyl)-5-[(3-piperidin-1-ylpyrazin-2-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 95919482
3-(4-chlorophenyl)-5-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 16586643
N-(5-methyl-1,2-oxazol-3-yl)-2-[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]sulfanylacetamide
CID 95918622
2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile
CID 106850703
3-(4-chlorophenyl)-5-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 24613525
6-fluoro-1-methyl-7-(4-methylpiperidin-1-yl)-3-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]quinolin-4-one
CID 46297772
2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-7-(4-phenylpiperazin-1-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 95920684

Frequently Asked Questions

What is the IUPAC name of 5-[[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]sulfanylmethyl]-3-(4-methylsulfanylphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]sulfanylmethyl]-3-(4-methylsulfanylphenyl)-1,2,4-oxadiazole (CID 95918652) is 5-[[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]sulfanylmethyl]-3-(4-methylsulfanylphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]sulfanylmethyl]-3-(4-methylsulfanylphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]sulfanylmethyl]-3-(4-methylsulfanylphenyl)-1,2,4-oxadiazole is CSc1ccc(-c2noc(CSc3cc(N4CCC(C)CC4)ncn3)n2)cc1.
What is the InChIKey of 5-[[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]sulfanylmethyl]-3-(4-methylsulfanylphenyl)-1,2,4-oxadiazole?
The InChIKey is HKKQQRRGYABURT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5OS2/c1-14-7-9-25(10-8-14)17-11-19(22-13-21-17)28-12-18-23-20(24-26-18)15-3-5-16(27-2)6-4-15/h3-6,11,13-14H,7-10,12H2,1-2H3.
What are the key properties of 5-[[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]sulfanylmethyl]-3-(4-methylsulfanylphenyl)-1,2,4-oxadiazole?
5-[[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]sulfanylmethyl]-3-(4-methylsulfanylphenyl)-1,2,4-oxadiazole has a molecular weight of 413.57 g/mol, XLogP of 4.78, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]sulfanylmethyl]-3-(4-methylsulfanylphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 95918652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).