3-chloro-2-[3-[2-[1-[2-[6-(trifluoromethyl)pyridazin-3-yl]oxyacetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]benzonitrile

C25H20ClF3N6O3S — CID 156739056

About 3-chloro-2-[3-[2-[1-[2-[6-(trifluoromethyl)pyridazin-3-yl]oxyacetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]benzonitrile

3-chloro-2-[3-[2-[1-[2-[6-(trifluoromethyl)pyridazin-3-yl]oxyacetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]benzonitrile (PubChem CID 156739056) has the molecular formula C25H20ClF3N6O3S and a molecular weight of 576.99 g/mol. Its IUPAC name is 3-chloro-2-[3-[2-[1-[2-[6-(trifluoromethyl)pyridazin-3-yl]oxyacetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-chloro-2-[3-[2-[1-[2-[6-(trifluoromethyl)pyridazin-3-yl]oxyacetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]benzonitrile
• PubChem CID: 156739056
• Molecular Formula: C25H20ClF3N6O3S
• Molecular Weight: 576.99 g/mol
• Exact Mass: 576.10
• IUPAC Name: 3-chloro-2-[3-[2-[1-[2-[6-(trifluoromethyl)pyridazin-3-yl]oxyacetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]benzonitrile
• SMILES: N#Cc1cccc(Cl)c1C1CC(c2csc(C3CCN(C(=O)COc4ccc(C(F)(F)F)nn4)CC3)n2)=NO1
• InChI: InChI=1S/C25H20ClF3N6O3S/c26-16-3-1-2-15(11-30)23(16)19-10-17(34-38-19)18-13-39-24(31-18)14-6-8-35(9-7-14)22(36)12-37-21-5-4-20(32-33-21)25(27,28)29/h1-5,13-14,19H,6-10,12H2
• InChIKey: CDZNOKMCWZSPCN-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 113.59 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.99
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[3-[2-[1-[2-[6-(trifluoromethyl)pyridazin-3-yl]oxyacetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]benzonitrile?

The IUPAC name of 3-chloro-2-[3-[2-[1-[2-[6-(trifluoromethyl)pyridazin-3-yl]oxyacetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]benzonitrile (CID 156739056) is 3-chloro-2-[3-[2-[1-[2-[6-(trifluoromethyl)pyridazin-3-yl]oxyacetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]benzonitrile.

What is the SMILES notation for 3-chloro-2-[3-[2-[1-[2-[6-(trifluoromethyl)pyridazin-3-yl]oxyacetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]benzonitrile?

The canonical SMILES for 3-chloro-2-[3-[2-[1-[2-[6-(trifluoromethyl)pyridazin-3-yl]oxyacetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]benzonitrile is N#Cc1cccc(Cl)c1C1CC(c2csc(C3CCN(C(=O)COc4ccc(C(F)(F)F)nn4)CC3)n2)=NO1.

What is the InChIKey of 3-chloro-2-[3-[2-[1-[2-[6-(trifluoromethyl)pyridazin-3-yl]oxyacetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]benzonitrile?

The InChIKey is CDZNOKMCWZSPCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClF3N6O3S/c26-16-3-1-2-15(11-30)23(16)19-10-17(34-38-19)18-13-39-24(31-18)14-6-8-35(9-7-14)22(36)12-37-21-5-4-20(32-33-21)25(27,28)29/h1-5,13-14,19H,6-10,12H2.

What are the key properties of 3-chloro-2-[3-[2-[1-[2-[6-(trifluoromethyl)pyridazin-3-yl]oxyacetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]benzonitrile?

3-chloro-2-[3-[2-[1-[2-[6-(trifluoromethyl)pyridazin-3-yl]oxyacetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]benzonitrile has a molecular weight of 576.99 g/mol, XLogP of 5.13, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-2-[3-[2-[1-[2-[6-(trifluoromethyl)pyridazin-3-yl]oxyacetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]benzonitrile is sourced from PubChem (CID 156739056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).