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

C27H31FN6O2S — CID 135231471

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

5-[4-(2-fluoropropan-2-yloxy)phenyl]-3-[5-methyl-1-[[2-(4-methylsulfanylpiperidin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]-1,2-oxazole (PubChem CID 135231471) has the molecular formula C27H31FN6O2S and a molecular weight of 522.65 g/mol. Its IUPAC name is 5-[4-(2-fluoropropan-2-yloxy)phenyl]-3-[5-methyl-1-[[2-(4-methylsulfanylpiperidin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]-1,2-oxazole.

Molecular Properties

• Compound Name: 5-[4-(2-fluoropropan-2-yloxy)phenyl]-3-[5-methyl-1-[[2-(4-methylsulfanylpiperidin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]-1,2-oxazole
• PubChem CID: 135231471
• Molecular Formula: C27H31FN6O2S
• Molecular Weight: 522.65 g/mol
• Exact Mass: 522.22
• IUPAC Name: 5-[4-(2-fluoropropan-2-yloxy)phenyl]-3-[5-methyl-1-[[2-(4-methylsulfanylpiperidin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]-1,2-oxazole
• SMILES: CSC1CCN(c2cc(Cn3nc(-c4cc(-c5ccc(OC(C)(C)F)cc5)on4)nc3C)ccn2)CC1
• InChI: InChI=1S/C27H31FN6O2S/c1-18-30-26(23-16-24(36-32-23)20-5-7-21(8-6-20)35-27(2,3)28)31-34(18)17-19-9-12-29-25(15-19)33-13-10-22(37-4)11-14-33/h5-9,12,15-16,22H,10-11,13-14,17H2,1-4H3
• InChIKey: VOLYFCIYCSMUTA-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 82.10 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.65
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 5-[4-(2-fluoropropan-2-yloxy)phenyl]-3-[5-methyl-1-[[2-(4-methylsulfanylpiperidin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]-1,2-oxazole (CID 135231471) is 5-[4-(2-fluoropropan-2-yloxy)phenyl]-3-[5-methyl-1-[[2-(4-methylsulfanylpiperidin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]-1,2-oxazole.

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

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

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

The InChIKey is VOLYFCIYCSMUTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN6O2S/c1-18-30-26(23-16-24(36-32-23)20-5-7-21(8-6-20)35-27(2,3)28)31-34(18)17-19-9-12-29-25(15-19)33-13-10-22(37-4)11-14-33/h5-9,12,15-16,22H,10-11,13-14,17H2,1-4H3.

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

5-[4-(2-fluoropropan-2-yloxy)phenyl]-3-[5-methyl-1-[[2-(4-methylsulfanylpiperidin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]-1,2-oxazole has a molecular weight of 522.65 g/mol, XLogP of 5.77, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(2-fluoropropan-2-yloxy)phenyl]-3-[5-methyl-1-[[2-(4-methylsulfanylpiperidin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]-1,2-oxazole is sourced from PubChem (CID 135231471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).