[3-[4-chloro-3-[2-[1-[2-[3-(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 164884123

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

[3-[4-chloro-3-[2-[1-[2-[3-(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 164884123) has the molecular formula C25H23ClF3N5O6S2 and a molecular weight of 646.07 g/mol. Its IUPAC name is [3-[4-chloro-3-[2-[1-[2-[3-(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-[4-chloro-3-[2-[1-[2-[3-(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: 164884123
• Molecular Formula: C25H23ClF3N5O6S2
• Molecular Weight: 646.07 g/mol
• Exact Mass: 645.07
• IUPAC Name: [3-[4-chloro-3-[2-[1-[2-[3-(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(C2ON=C(c3csc(C4CCN(C(=O)COc5nccnc5C(F)(F)F)CC4)n3)C2Cl)c1
• InChI: InChI=1S/C25H23ClF3N5O6S2/c1-42(36,37)40-16-4-2-3-15(11-16)21-19(26)20(33-39-21)17-13-41-24(32-17)14-5-9-34(10-6-14)18(35)12-38-23-22(25(27,28)29)30-7-8-31-23/h2-4,7-8,11,13-14,19,21H,5-6,9-10,12H2,1H3
• InChIKey: AORPACGUXPWVAZ-UHFFFAOYSA-N
• XLogP: 4.16
• 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	4.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[4-chloro-3-[2-[1-[2-[3-(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-[4-chloro-3-[2-[1-[2-[3-(trifluoromethyl)pyrazin-2-yl]oxyacetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]phenyl] methanesulfonate (CID 164884123) is [3-[4-chloro-3-[2-[1-[2-[3-(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-[4-chloro-3-[2-[1-[2-[3-(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-[4-chloro-3-[2-[1-[2-[3-(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(C2ON=C(c3csc(C4CCN(C(=O)COc5nccnc5C(F)(F)F)CC4)n3)C2Cl)c1.

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

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

[3-[4-chloro-3-[2-[1-[2-[3-(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 4.16, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[4-chloro-3-[2-[1-[2-[3-(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 164884123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).