3-(4-tert-butylphenyl)-5-[(6-thiomorpholin-4-ylpyrimidin-4-yl)sulfanylmethyl]-1,2,4-oxadiazole

C21H25N5OS2 — CID 95918161

IUPAC3-(4-tert-butylphenyl)-5-[(6-thiomorpholin-4-ylpyrimidin-4-yl)sulfanylmethyl]-1,2,4-oxadiazole
SMILESCC(C)(C)c1ccc(-c2noc(CSc3cc(N4CCSCC4)ncn3)n2)cc1
InChIInChI=1S/C21H25N5OS2/c1-21(2,3)16-6-4-15(5-7-16)20-24-18(27-25-20)13-29-19-12-17(22-14-23-19)26-8-10-28-11-9-26/h4-7,12,14H,8-11,13H2,1-3H3
InChIKeyIVMGYZLQZFRJFE-UHFFFAOYSA-N
MW427.60 g/mol
LogP4.67
Rot. Bonds5

About 3-(4-tert-butylphenyl)-5-[(6-thiomorpholin-4-ylpyrimidin-4-yl)sulfanylmethyl]-1,2,4-oxadiazole

3-(4-tert-butylphenyl)-5-[(6-thiomorpholin-4-ylpyrimidin-4-yl)sulfanylmethyl]-1,2,4-oxadiazole (PubChem CID 95918161) has the molecular formula C21H25N5OS2 and a molecular weight of 427.60 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-5-[(6-thiomorpholin-4-ylpyrimidin-4-yl)sulfanylmethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-5-[(6-thiomorpholin-4-ylpyrimidin-4-yl)sulfanylmethyl]-1,2,4-oxadiazole
PubChem CID95918161
Molecular FormulaC21H25N5OS2
Molecular Weight427.60 g/mol
Exact Mass427.15
IUPAC Name3-(4-tert-butylphenyl)-5-[(6-thiomorpholin-4-ylpyrimidin-4-yl)sulfanylmethyl]-1,2,4-oxadiazole
SMILESCC(C)(C)c1ccc(-c2noc(CSc3cc(N4CCSCC4)ncn3)n2)cc1
InChIInChI=1S/C21H25N5OS2/c1-21(2,3)16-6-4-15(5-7-16)20-24-18(27-25-20)13-29-19-12-17(22-14-23-19)26-8-10-28-11-9-26/h4-7,12,14H,8-11,13H2,1-3H3
InChIKeyIVMGYZLQZFRJFE-UHFFFAOYSA-N
XLogP4.67
TPSA67.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.60
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-(4-tert-butylphenyl)-5-[(6-thiomorpholin-4-ylpyrimidin-4-yl)sulfanylmethyl]-1,2,4-oxadiazole with MolForge

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Related Compounds

3-(3-fluorophenyl)-5-[(6-thiomorpholin-4-ylpyrimidin-4-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 95918162
3-(4-tert-butylphenyl)-5-[[6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 110278172
3-(4-methylsulfanylphenyl)-5-[(6-piperidin-1-ylpyrimidin-4-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 95918191
5-[[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]sulfanylmethyl]-3-(4-methylsulfanylphenyl)-1,2,4-oxadiazole
CID 95918652
3-(4-tert-butylphenyl)-5-[(3-piperidin-1-ylpyrazin-2-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 95919484
3-(4-tert-butylphenyl)-5-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazole
CID 2726201
3-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 2743357
N-methyl-N-[[3-(6-thiomorpholin-4-yl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl]propan-1-amine
CID 53162814
3-(4-tert-butylphenyl)-5-[(5,6-dimethyl-2-piperidin-1-ylpyrimidin-4-yl)oxymethyl]-1,2,4-oxadiazole
CID 95922855
5-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-thiophen-3-yl-1,2,4-oxadiazole
CID 8935122
3-(4-methoxyphenyl)-5-(thieno[3,2-d]pyrimidin-4-ylsulfanylmethyl)-1,2,4-oxadiazole
CID 18123891
3-(4-methylsulfanylphenyl)-5-[(3-piperidin-1-ylpyrazin-2-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 95919482

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-5-[(6-thiomorpholin-4-ylpyrimidin-4-yl)sulfanylmethyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(4-tert-butylphenyl)-5-[(6-thiomorpholin-4-ylpyrimidin-4-yl)sulfanylmethyl]-1,2,4-oxadiazole (CID 95918161) is 3-(4-tert-butylphenyl)-5-[(6-thiomorpholin-4-ylpyrimidin-4-yl)sulfanylmethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(4-tert-butylphenyl)-5-[(6-thiomorpholin-4-ylpyrimidin-4-yl)sulfanylmethyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(4-tert-butylphenyl)-5-[(6-thiomorpholin-4-ylpyrimidin-4-yl)sulfanylmethyl]-1,2,4-oxadiazole is CC(C)(C)c1ccc(-c2noc(CSc3cc(N4CCSCC4)ncn3)n2)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)-5-[(6-thiomorpholin-4-ylpyrimidin-4-yl)sulfanylmethyl]-1,2,4-oxadiazole?
The InChIKey is IVMGYZLQZFRJFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5OS2/c1-21(2,3)16-6-4-15(5-7-16)20-24-18(27-25-20)13-29-19-12-17(22-14-23-19)26-8-10-28-11-9-26/h4-7,12,14H,8-11,13H2,1-3H3.
What are the key properties of 3-(4-tert-butylphenyl)-5-[(6-thiomorpholin-4-ylpyrimidin-4-yl)sulfanylmethyl]-1,2,4-oxadiazole?
3-(4-tert-butylphenyl)-5-[(6-thiomorpholin-4-ylpyrimidin-4-yl)sulfanylmethyl]-1,2,4-oxadiazole has a molecular weight of 427.60 g/mol, XLogP of 4.67, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-5-[(6-thiomorpholin-4-ylpyrimidin-4-yl)sulfanylmethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 95918161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).