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

C25H26ClN5O7S2 — CID 156739116

About [3-chloro-2-[3-[2-[1-[2-(4-methoxypyrimidin-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-(4-methoxypyrimidin-2-yl)oxyacetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]phenyl] methanesulfonate (PubChem CID 156739116) has the molecular formula C25H26ClN5O7S2 and a molecular weight of 608.10 g/mol. Its IUPAC name is [3-chloro-2-[3-[2-[1-[2-(4-methoxypyrimidin-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-(4-methoxypyrimidin-2-yl)oxyacetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]phenyl] methanesulfonate
• PubChem CID: 156739116
• Molecular Formula: C25H26ClN5O7S2
• Molecular Weight: 608.10 g/mol
• Exact Mass: 607.10
• IUPAC Name: [3-chloro-2-[3-[2-[1-[2-(4-methoxypyrimidin-2-yl)oxyacetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]phenyl] methanesulfonate
• SMILES: COc1ccnc(OCC(=O)N2CCC(c3nc(C4=NOC(c5c(Cl)cccc5OS(C)(=O)=O)C4)cs3)CC2)n1
• InChI: InChI=1S/C25H26ClN5O7S2/c1-35-21-6-9-27-25(29-21)36-13-22(32)31-10-7-15(8-11-31)24-28-18(14-39-24)17-12-20(37-30-17)23-16(26)4-3-5-19(23)38-40(2,33)34/h3-6,9,14-15,20H,7-8,10-13H2,1-2H3
• InChIKey: POPMPPSQLOFSSM-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 142.40 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.10
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

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-(4-methoxypyrimidin-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-(4-methoxypyrimidin-2-yl)oxyacetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]phenyl] methanesulfonate (CID 156739116) is [3-chloro-2-[3-[2-[1-[2-(4-methoxypyrimidin-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-(4-methoxypyrimidin-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-(4-methoxypyrimidin-2-yl)oxyacetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]phenyl] methanesulfonate is COc1ccnc(OCC(=O)N2CCC(c3nc(C4=NOC(c5c(Cl)cccc5OS(C)(=O)=O)C4)cs3)CC2)n1.

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

The InChIKey is POPMPPSQLOFSSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN5O7S2/c1-35-21-6-9-27-25(29-21)36-13-22(32)31-10-7-15(8-11-31)24-28-18(14-39-24)17-12-20(37-30-17)23-16(26)4-3-5-19(23)38-40(2,33)34/h3-6,9,14-15,20H,7-8,10-13H2,1-2H3.

What are the key properties of [3-chloro-2-[3-[2-[1-[2-(4-methoxypyrimidin-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-(4-methoxypyrimidin-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 608.10 g/mol, XLogP of 3.58, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [3-chloro-2-[3-[2-[1-[2-(4-methoxypyrimidin-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 156739116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).