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

C25H23ClF3N5O6S2 — CID 156739066

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

[3-chloro-2-[3-[2-[1-[2-[6-(trifluoromethyl)pyrazin-2-yl]oxyacetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]phenyl] methanesulfonate (PubChem CID 156739066) has the molecular formula C25H23ClF3N5O6S2 and a molecular weight of 646.07 g/mol. Its IUPAC name is [3-chloro-2-[3-[2-[1-[2-[6-(trifluoromethyl)pyrazin-2-yl]oxyacetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]phenyl] methanesulfonate.

Molecular Properties

• Compound Name: [3-chloro-2-[3-[2-[1-[2-[6-(trifluoromethyl)pyrazin-2-yl]oxyacetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]phenyl] methanesulfonate
• PubChem CID: 156739066
• Molecular Formula: C25H23ClF3N5O6S2
• Molecular Weight: 646.07 g/mol
• Exact Mass: 645.07
• IUPAC Name: [3-chloro-2-[3-[2-[1-[2-[6-(trifluoromethyl)pyrazin-2-yl]oxyacetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]phenyl] methanesulfonate
• SMILES: CS(=O)(=O)Oc1cccc(Cl)c1C1CC(c2csc(C3CCN(C(=O)COc4cncc(C(F)(F)F)n4)CC3)n2)=NO1
• InChI: InChI=1S/C25H23ClF3N5O6S2/c1-42(36,37)40-18-4-2-3-15(26)23(18)19-9-16(33-39-19)17-13-41-24(31-17)14-5-7-34(8-6-14)22(35)12-38-21-11-30-10-20(32-21)25(27,28)29/h2-4,10-11,13-14,19H,5-9,12H2,1H3
• InChIKey: MBOKTPSFPBYQKF-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 133.17 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.07
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [3-chloro-2-[3-[2-[1-[2-[6-(trifluoromethyl)pyrazin-2-yl]oxyacetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]phenyl] methanesulfonate (CID 156739066) is [3-chloro-2-[3-[2-[1-[2-[6-(trifluoromethyl)pyrazin-2-yl]oxyacetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]phenyl] methanesulfonate.

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

The canonical SMILES for [3-chloro-2-[3-[2-[1-[2-[6-(trifluoromethyl)pyrazin-2-yl]oxyacetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]phenyl] methanesulfonate is CS(=O)(=O)Oc1cccc(Cl)c1C1CC(c2csc(C3CCN(C(=O)COc4cncc(C(F)(F)F)n4)CC3)n2)=NO1.

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

The InChIKey is MBOKTPSFPBYQKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF3N5O6S2/c1-42(36,37)40-18-4-2-3-15(26)23(18)19-9-16(33-39-19)17-13-41-24(31-17)14-5-7-34(8-6-14)22(35)12-38-21-11-30-10-20(32-21)25(27,28)29/h2-4,10-11,13-14,19H,5-9,12H2,1H3.

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

[3-chloro-2-[3-[2-[1-[2-[6-(trifluoromethyl)pyrazin-2-yl]oxyacetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]phenyl] methanesulfonate has a molecular weight of 646.07 g/mol, XLogP of 4.59, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [3-chloro-2-[3-[2-[1-[2-[6-(trifluoromethyl)pyrazin-2-yl]oxyacetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]phenyl] methanesulfonate is sourced from PubChem (CID 156739066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).