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

C19H21N5OS2 — CID 95918191

IUPAC3-(4-methylsulfanylphenyl)-5-[(6-piperidin-1-ylpyrimidin-4-yl)sulfanylmethyl]-1,2,4-oxadiazole
SMILESCSc1ccc(-c2noc(CSc3cc(N4CCCCC4)ncn3)n2)cc1
InChIInChI=1S/C19H21N5OS2/c1-26-15-7-5-14(6-8-15)19-22-17(25-23-19)12-27-18-11-16(20-13-21-18)24-9-3-2-4-10-24/h5-8,11,13H,2-4,9-10,12H2,1H3
InChIKeyLCBORIOJMXLOBF-UHFFFAOYSA-N
MW399.55 g/mol
LogP4.53
Rot. Bonds6

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

3-(4-methylsulfanylphenyl)-5-[(6-piperidin-1-ylpyrimidin-4-yl)sulfanylmethyl]-1,2,4-oxadiazole (PubChem CID 95918191) has the molecular formula C19H21N5OS2 and a molecular weight of 399.55 g/mol. Its IUPAC name is 3-(4-methylsulfanylphenyl)-5-[(6-piperidin-1-ylpyrimidin-4-yl)sulfanylmethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(4-methylsulfanylphenyl)-5-[(6-piperidin-1-ylpyrimidin-4-yl)sulfanylmethyl]-1,2,4-oxadiazole
PubChem CID95918191
Molecular FormulaC19H21N5OS2
Molecular Weight399.55 g/mol
Exact Mass399.12
IUPAC Name3-(4-methylsulfanylphenyl)-5-[(6-piperidin-1-ylpyrimidin-4-yl)sulfanylmethyl]-1,2,4-oxadiazole
SMILESCSc1ccc(-c2noc(CSc3cc(N4CCCCC4)ncn3)n2)cc1
InChIInChI=1S/C19H21N5OS2/c1-26-15-7-5-14(6-8-15)19-22-17(25-23-19)12-27-18-11-16(20-13-21-18)24-9-3-2-4-10-24/h5-8,11,13H,2-4,9-10,12H2,1H3
InChIKeyLCBORIOJMXLOBF-UHFFFAOYSA-N
XLogP4.53
TPSA67.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.55
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Related Compounds

5-[[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]sulfanylmethyl]-3-(4-methylsulfanylphenyl)-1,2,4-oxadiazole
CID 95918652
3-(4-methylsulfanylphenyl)-5-[(3-piperidin-1-ylpyrazin-2-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 95919482
3-(4-tert-butylphenyl)-5-[(6-thiomorpholin-4-ylpyrimidin-4-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 95918161
3-(4-tert-butylphenyl)-5-[[6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 110278172
3-(3-fluorophenyl)-5-[(6-thiomorpholin-4-ylpyrimidin-4-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 95918162
3-(4-tert-butylphenyl)-5-[(3-piperidin-1-ylpyrazin-2-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 95919484
2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile
CID 106850703
N-[2-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]propan-2-amine
CID 106847387
5-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 24613682
3-(4-methylsulfanylphenyl)-5-[(4-phenylpiperazin-1-yl)methyl]-1,2,4-oxadiazole
CID 46859002
4-ethyl-2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one
CID 135922231
5-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-3-(4-methylsulfanylphenyl)-1,2,4-oxadiazole
CID 46923403

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylsulfanylphenyl)-5-[(6-piperidin-1-ylpyrimidin-4-yl)sulfanylmethyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(4-methylsulfanylphenyl)-5-[(6-piperidin-1-ylpyrimidin-4-yl)sulfanylmethyl]-1,2,4-oxadiazole (CID 95918191) is 3-(4-methylsulfanylphenyl)-5-[(6-piperidin-1-ylpyrimidin-4-yl)sulfanylmethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(4-methylsulfanylphenyl)-5-[(6-piperidin-1-ylpyrimidin-4-yl)sulfanylmethyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(4-methylsulfanylphenyl)-5-[(6-piperidin-1-ylpyrimidin-4-yl)sulfanylmethyl]-1,2,4-oxadiazole is CSc1ccc(-c2noc(CSc3cc(N4CCCCC4)ncn3)n2)cc1.
What is the InChIKey of 3-(4-methylsulfanylphenyl)-5-[(6-piperidin-1-ylpyrimidin-4-yl)sulfanylmethyl]-1,2,4-oxadiazole?
The InChIKey is LCBORIOJMXLOBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5OS2/c1-26-15-7-5-14(6-8-15)19-22-17(25-23-19)12-27-18-11-16(20-13-21-18)24-9-3-2-4-10-24/h5-8,11,13H,2-4,9-10,12H2,1H3.
What are the key properties of 3-(4-methylsulfanylphenyl)-5-[(6-piperidin-1-ylpyrimidin-4-yl)sulfanylmethyl]-1,2,4-oxadiazole?
3-(4-methylsulfanylphenyl)-5-[(6-piperidin-1-ylpyrimidin-4-yl)sulfanylmethyl]-1,2,4-oxadiazole has a molecular weight of 399.55 g/mol, XLogP of 4.53, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylsulfanylphenyl)-5-[(6-piperidin-1-ylpyrimidin-4-yl)sulfanylmethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 95918191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).