5-[5-methyl-1-[(6-thiomorpholin-4-yl-3-pyridinyl)methyl]pyrazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole

C23H21F3N6O2S — CID 46206982

IUPAC5-[5-methyl-1-[(6-thiomorpholin-4-yl-3-pyridinyl)methyl]pyrazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
SMILESCc1cc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1Cc1ccc(N2CCSCC2)nc1
InChIInChI=1S/C23H21F3N6O2S/c1-15-12-19(22-28-21(30-34-22)17-3-5-18(6-4-17)33-23(24,25)26)29-32(15)14-16-2-7-20(27-13-16)31-8-10-35-11-9-31/h2-7,12-13H,8-11,14H2,1H3
InChIKeyADZWPJZJYGLXHU-UHFFFAOYSA-N
MW502.52 g/mol
LogP4.80
Rot. Bonds6

About 5-[5-methyl-1-[(6-thiomorpholin-4-yl-3-pyridinyl)methyl]pyrazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole

5-[5-methyl-1-[(6-thiomorpholin-4-yl-3-pyridinyl)methyl]pyrazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole (PubChem CID 46206982) has the molecular formula C23H21F3N6O2S and a molecular weight of 502.52 g/mol. Its IUPAC name is 5-[5-methyl-1-[(6-thiomorpholin-4-yl-3-pyridinyl)methyl]pyrazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[5-methyl-1-[(6-thiomorpholin-4-yl-3-pyridinyl)methyl]pyrazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
PubChem CID46206982
Molecular FormulaC23H21F3N6O2S
Molecular Weight502.52 g/mol
Exact Mass502.14
IUPAC Name5-[5-methyl-1-[(6-thiomorpholin-4-yl-3-pyridinyl)methyl]pyrazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
SMILESCc1cc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1Cc1ccc(N2CCSCC2)nc1
InChIInChI=1S/C23H21F3N6O2S/c1-15-12-19(22-28-21(30-34-22)17-3-5-18(6-4-17)33-23(24,25)26)29-32(15)14-16-2-7-20(27-13-16)31-8-10-35-11-9-31/h2-7,12-13H,8-11,14H2,1H3
InChIKeyADZWPJZJYGLXHU-UHFFFAOYSA-N
XLogP4.80
TPSA82.10 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.52
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[5-methyl-1-[(6-thiomorpholin-4-yl-3-pyridinyl)methyl]pyrazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole?
The IUPAC name of 5-[5-methyl-1-[(6-thiomorpholin-4-yl-3-pyridinyl)methyl]pyrazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole (CID 46206982) is 5-[5-methyl-1-[(6-thiomorpholin-4-yl-3-pyridinyl)methyl]pyrazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-[5-methyl-1-[(6-thiomorpholin-4-yl-3-pyridinyl)methyl]pyrazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-[5-methyl-1-[(6-thiomorpholin-4-yl-3-pyridinyl)methyl]pyrazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole is Cc1cc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1Cc1ccc(N2CCSCC2)nc1.
What is the InChIKey of 5-[5-methyl-1-[(6-thiomorpholin-4-yl-3-pyridinyl)methyl]pyrazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole?
The InChIKey is ADZWPJZJYGLXHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N6O2S/c1-15-12-19(22-28-21(30-34-22)17-3-5-18(6-4-17)33-23(24,25)26)29-32(15)14-16-2-7-20(27-13-16)31-8-10-35-11-9-31/h2-7,12-13H,8-11,14H2,1H3.
What are the key properties of 5-[5-methyl-1-[(6-thiomorpholin-4-yl-3-pyridinyl)methyl]pyrazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole?
5-[5-methyl-1-[(6-thiomorpholin-4-yl-3-pyridinyl)methyl]pyrazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole has a molecular weight of 502.52 g/mol, XLogP of 4.80, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-methyl-1-[(6-thiomorpholin-4-yl-3-pyridinyl)methyl]pyrazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 46206982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).