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

C17H16FN5OS2 — CID 95918162

IUPAC3-(3-fluorophenyl)-5-[(6-thiomorpholin-4-ylpyrimidin-4-yl)sulfanylmethyl]-1,2,4-oxadiazole
SMILESFc1cccc(-c2noc(CSc3cc(N4CCSCC4)ncn3)n2)c1
InChIInChI=1S/C17H16FN5OS2/c18-13-3-1-2-12(8-13)17-21-15(24-22-17)10-26-16-9-14(19-11-20-16)23-4-6-25-7-5-23/h1-3,8-9,11H,4-7,10H2
InChIKeyLKOQQVMYFAOXJL-UHFFFAOYSA-N
MW389.48 g/mol
LogP3.51
Rot. Bonds5

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

3-(3-fluorophenyl)-5-[(6-thiomorpholin-4-ylpyrimidin-4-yl)sulfanylmethyl]-1,2,4-oxadiazole (PubChem CID 95918162) has the molecular formula C17H16FN5OS2 and a molecular weight of 389.48 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-5-[(6-thiomorpholin-4-ylpyrimidin-4-yl)sulfanylmethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(3-fluorophenyl)-5-[(6-thiomorpholin-4-ylpyrimidin-4-yl)sulfanylmethyl]-1,2,4-oxadiazole
PubChem CID95918162
Molecular FormulaC17H16FN5OS2
Molecular Weight389.48 g/mol
Exact Mass389.08
IUPAC Name3-(3-fluorophenyl)-5-[(6-thiomorpholin-4-ylpyrimidin-4-yl)sulfanylmethyl]-1,2,4-oxadiazole
SMILESFc1cccc(-c2noc(CSc3cc(N4CCSCC4)ncn3)n2)c1
InChIInChI=1S/C17H16FN5OS2/c18-13-3-1-2-12(8-13)17-21-15(24-22-17)10-26-16-9-14(19-11-20-16)23-4-6-25-7-5-23/h1-3,8-9,11H,4-7,10H2
InChIKeyLKOQQVMYFAOXJL-UHFFFAOYSA-N
XLogP3.51
TPSA67.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3-(4-tert-butylphenyl)-5-[(6-thiomorpholin-4-ylpyrimidin-4-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 95918161
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-[[6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 110278172
5-[[6-[(2-chlorophenyl)methylsulfanyl]pyrimidin-4-yl]sulfanylmethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 95918256
5-[[3-(3,5-dimethylpyrazol-1-yl)pyrazin-2-yl]sulfanylmethyl]-3-(3-fluorophenyl)-1,2,4-oxadiazole
CID 95919322
1-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexan-1-amine
CID 64671450
3-(3-fluoro-4-methylphenyl)-5-(thiomorpholin-4-ylmethyl)-1,2,4-oxadiazole
CID 51081883
N-methyl-N-[[3-(6-thiomorpholin-4-yl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl]propan-1-amine
CID 53162814
3-(3-fluorophenyl)-5-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)oxymethyl]-1,2,4-oxadiazole
CID 95922826
2-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3H-quinazolin-4-one
CID 136741692
3-(3-fluorophenyl)-5-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-oxadiazole
CID 139220637

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-5-[(6-thiomorpholin-4-ylpyrimidin-4-yl)sulfanylmethyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(3-fluorophenyl)-5-[(6-thiomorpholin-4-ylpyrimidin-4-yl)sulfanylmethyl]-1,2,4-oxadiazole (CID 95918162) is 3-(3-fluorophenyl)-5-[(6-thiomorpholin-4-ylpyrimidin-4-yl)sulfanylmethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(3-fluorophenyl)-5-[(6-thiomorpholin-4-ylpyrimidin-4-yl)sulfanylmethyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(3-fluorophenyl)-5-[(6-thiomorpholin-4-ylpyrimidin-4-yl)sulfanylmethyl]-1,2,4-oxadiazole is Fc1cccc(-c2noc(CSc3cc(N4CCSCC4)ncn3)n2)c1.
What is the InChIKey of 3-(3-fluorophenyl)-5-[(6-thiomorpholin-4-ylpyrimidin-4-yl)sulfanylmethyl]-1,2,4-oxadiazole?
The InChIKey is LKOQQVMYFAOXJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN5OS2/c18-13-3-1-2-12(8-13)17-21-15(24-22-17)10-26-16-9-14(19-11-20-16)23-4-6-25-7-5-23/h1-3,8-9,11H,4-7,10H2.
What are the key properties of 3-(3-fluorophenyl)-5-[(6-thiomorpholin-4-ylpyrimidin-4-yl)sulfanylmethyl]-1,2,4-oxadiazole?
3-(3-fluorophenyl)-5-[(6-thiomorpholin-4-ylpyrimidin-4-yl)sulfanylmethyl]-1,2,4-oxadiazole has a molecular weight of 389.48 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-5-[(6-thiomorpholin-4-ylpyrimidin-4-yl)sulfanylmethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 95918162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).