3-[[(4,6-dimethoxypyrimidin-2-yl)amino]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole-2-thione

C15H14FN5O3S — CID 139228041

IUPAC3-[[(4,6-dimethoxypyrimidin-2-yl)amino]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole-2-thione
SMILESCOc1cc(OC)nc(NCn2nc(-c3ccc(F)cc3)oc2=S)n1
InChIInChI=1S/C15H14FN5O3S/c1-22-11-7-12(23-2)19-14(18-11)17-8-21-15(25)24-13(20-21)9-3-5-10(16)6-4-9/h3-7H,8H2,1-2H3,(H,17,18,19)
InChIKeyWAUZDOAFMDUDJN-UHFFFAOYSA-N
MW363.37 g/mol
LogP2.89
Rot. Bonds6

About 3-[[(4,6-dimethoxypyrimidin-2-yl)amino]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole-2-thione

3-[[(4,6-dimethoxypyrimidin-2-yl)amino]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole-2-thione (PubChem CID 139228041) has the molecular formula C15H14FN5O3S and a molecular weight of 363.37 g/mol. Its IUPAC name is 3-[[(4,6-dimethoxypyrimidin-2-yl)amino]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name3-[[(4,6-dimethoxypyrimidin-2-yl)amino]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole-2-thione
PubChem CID139228041
Molecular FormulaC15H14FN5O3S
Molecular Weight363.37 g/mol
Exact Mass363.08
IUPAC Name3-[[(4,6-dimethoxypyrimidin-2-yl)amino]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole-2-thione
SMILESCOc1cc(OC)nc(NCn2nc(-c3ccc(F)cc3)oc2=S)n1
InChIInChI=1S/C15H14FN5O3S/c1-22-11-7-12(23-2)19-14(18-11)17-8-21-15(25)24-13(20-21)9-3-5-10(16)6-4-9/h3-7H,8H2,1-2H3,(H,17,18,19)
InChIKeyWAUZDOAFMDUDJN-UHFFFAOYSA-N
XLogP2.89
TPSA87.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole-2-thione
CID 139228039
5-(3,4-dimethoxyphenyl)-3-[(4-methoxyanilino)methyl]-1,3,4-oxadiazole-2-thione
CID 56696877
3-(anilinomethyl)-5-(4-methylphenyl)-1,3,4-oxadiazole-2-thione
CID 12929477
N-cyclopropyl-2-[[5-(4-fluorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-methylamino]acetamide
CID 9286105
5-(2-methoxyphenyl)-3-[(4-methylanilino)methyl]-1,3,4-oxadiazole-2-thione
CID 3570730
3-(anilinomethyl)-5-(4-hydroxyphenyl)-1,3,4-oxadiazole-2-thione
CID 135406139
N-(2-methoxyphenyl)-2-[5-(4-methylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide
CID 126171318
2-[5-(4-fluorophenyl)-2-oxo-1,3,4-oxadiazol-3-yl]-N-(propylcarbamoyl)acetamide
CID 27040137
5-(4-fluorophenyl)-3-[3-(4-methoxyphenoxy)propyl]-1,3,4-oxadiazol-2-one
CID 24599512
5-(4-methoxyphenyl)-3-[(4-methylpiperidin-1-yl)methyl]-1,3,4-oxadiazole-2-thione
CID 7480111
3-[[cyclopropyl-[(4-fluorophenyl)methyl]amino]methyl]-5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazole-2-thione
CID 9285671
3-[(3-fluoro-4-methoxyphenyl)methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazol-2-one
CID 18098618

Frequently Asked Questions

What is the IUPAC name of 3-[[(4,6-dimethoxypyrimidin-2-yl)amino]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole-2-thione?
The IUPAC name of 3-[[(4,6-dimethoxypyrimidin-2-yl)amino]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole-2-thione (CID 139228041) is 3-[[(4,6-dimethoxypyrimidin-2-yl)amino]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 3-[[(4,6-dimethoxypyrimidin-2-yl)amino]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 3-[[(4,6-dimethoxypyrimidin-2-yl)amino]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole-2-thione is COc1cc(OC)nc(NCn2nc(-c3ccc(F)cc3)oc2=S)n1.
What is the InChIKey of 3-[[(4,6-dimethoxypyrimidin-2-yl)amino]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole-2-thione?
The InChIKey is WAUZDOAFMDUDJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FN5O3S/c1-22-11-7-12(23-2)19-14(18-11)17-8-21-15(25)24-13(20-21)9-3-5-10(16)6-4-9/h3-7H,8H2,1-2H3,(H,17,18,19).
What are the key properties of 3-[[(4,6-dimethoxypyrimidin-2-yl)amino]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole-2-thione?
3-[[(4,6-dimethoxypyrimidin-2-yl)amino]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole-2-thione has a molecular weight of 363.37 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4,6-dimethoxypyrimidin-2-yl)amino]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 139228041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).