3-[5-methyl-1-[[2-(4-methylsulfanylpiperidin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]-1,2-oxazole

C25H25F3N6O2S — CID 135231599

About 3-[5-methyl-1-[[2-(4-methylsulfanylpiperidin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]-1,2-oxazole

3-[5-methyl-1-[[2-(4-methylsulfanylpiperidin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]-1,2-oxazole (PubChem CID 135231599) has the molecular formula C25H25F3N6O2S and a molecular weight of 530.58 g/mol. Its IUPAC name is 3-[5-methyl-1-[[2-(4-methylsulfanylpiperidin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]-1,2-oxazole.

Molecular Properties

• Compound Name: 3-[5-methyl-1-[[2-(4-methylsulfanylpiperidin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]-1,2-oxazole
• PubChem CID: 135231599
• Molecular Formula: C25H25F3N6O2S
• Molecular Weight: 530.58 g/mol
• Exact Mass: 530.17
• IUPAC Name: 3-[5-methyl-1-[[2-(4-methylsulfanylpiperidin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]-1,2-oxazole
• SMILES: CSC1CCN(c2cc(Cn3nc(-c4cc(-c5ccc(OC(F)(F)F)cc5)on4)nc3C)ccn2)CC1
• InChI: InChI=1S/C25H25F3N6O2S/c1-16-30-24(21-14-22(36-32-21)18-3-5-19(6-4-18)35-25(26,27)28)31-34(16)15-17-7-10-29-23(13-17)33-11-8-20(37-2)9-12-33/h3-7,10,13-14,20H,8-9,11-12,15H2,1-2H3
• InChIKey: OMHRNUIYULFHPA-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 82.10 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.58
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[5-methyl-1-[[2-(4-methylsulfanylpiperidin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]-1,2-oxazole?

The IUPAC name of 3-[5-methyl-1-[[2-(4-methylsulfanylpiperidin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]-1,2-oxazole (CID 135231599) is 3-[5-methyl-1-[[2-(4-methylsulfanylpiperidin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]-1,2-oxazole.

What is the SMILES notation for 3-[5-methyl-1-[[2-(4-methylsulfanylpiperidin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]-1,2-oxazole?

The canonical SMILES for 3-[5-methyl-1-[[2-(4-methylsulfanylpiperidin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]-1,2-oxazole is CSC1CCN(c2cc(Cn3nc(-c4cc(-c5ccc(OC(F)(F)F)cc5)on4)nc3C)ccn2)CC1.

What is the InChIKey of 3-[5-methyl-1-[[2-(4-methylsulfanylpiperidin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]-1,2-oxazole?

The InChIKey is OMHRNUIYULFHPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N6O2S/c1-16-30-24(21-14-22(36-32-21)18-3-5-19(6-4-18)35-25(26,27)28)31-34(16)15-17-7-10-29-23(13-17)33-11-8-20(37-2)9-12-33/h3-7,10,13-14,20H,8-9,11-12,15H2,1-2H3.

What are the key properties of 3-[5-methyl-1-[[2-(4-methylsulfanylpiperidin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]-1,2-oxazole?

3-[5-methyl-1-[[2-(4-methylsulfanylpiperidin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]-1,2-oxazole has a molecular weight of 530.58 g/mol, XLogP of 5.58, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-methyl-1-[[2-(4-methylsulfanylpiperidin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]-1,2-oxazole is sourced from PubChem (CID 135231599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).