methyl 4-[4-[5-(2,6-difluorophenyl)-2,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]-N-(2,5-dimethylphenyl)piperidine-1-carboximidate

C27H28F2N4O2S — CID 91116668

About methyl 4-[4-[5-(2,6-difluorophenyl)-2,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]-N-(2,5-dimethylphenyl)piperidine-1-carboximidate

methyl 4-[4-[5-(2,6-difluorophenyl)-2,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]-N-(2,5-dimethylphenyl)piperidine-1-carboximidate (PubChem CID 91116668) has the molecular formula C27H28F2N4O2S and a molecular weight of 510.61 g/mol. Its IUPAC name is methyl 4-[4-[5-(2,6-difluorophenyl)-2,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]-N-(2,5-dimethylphenyl)piperidine-1-carboximidate.

Molecular Properties

• Compound Name: methyl 4-[4-[5-(2,6-difluorophenyl)-2,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]-N-(2,5-dimethylphenyl)piperidine-1-carboximidate
• PubChem CID: 91116668
• Molecular Formula: C27H28F2N4O2S
• Molecular Weight: 510.61 g/mol
• Exact Mass: 510.19
• IUPAC Name: methyl 4-[4-[5-(2,6-difluorophenyl)-2,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]-N-(2,5-dimethylphenyl)piperidine-1-carboximidate
• SMILES: CO/C(=N\c1cc(C)ccc1C)N1CCC(c2nc(C3=CC(c4c(F)cccc4F)ON3)cs2)CC1
• InChI: InChI=1S/C27H28F2N4O2S/c1-16-7-8-17(2)21(13-16)31-27(34-3)33-11-9-18(10-12-33)26-30-23(15-36-26)22-14-24(35-32-22)25-19(28)5-4-6-20(25)29/h4-8,13-15,18,24,32H,9-12H2,1-3H3/b31-27-
• InChIKey: SUFCWEXHIFATGW-QVTSOHHYSA-N
• XLogP: 6.17
• TPSA: 58.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.61
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[5-(2,6-difluorophenyl)-2,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]-N-(2,5-dimethylphenyl)piperidine-1-carboximidate?

The IUPAC name of methyl 4-[4-[5-(2,6-difluorophenyl)-2,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]-N-(2,5-dimethylphenyl)piperidine-1-carboximidate (CID 91116668) is methyl 4-[4-[5-(2,6-difluorophenyl)-2,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]-N-(2,5-dimethylphenyl)piperidine-1-carboximidate.

What is the SMILES notation for methyl 4-[4-[5-(2,6-difluorophenyl)-2,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]-N-(2,5-dimethylphenyl)piperidine-1-carboximidate?

The canonical SMILES for methyl 4-[4-[5-(2,6-difluorophenyl)-2,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]-N-(2,5-dimethylphenyl)piperidine-1-carboximidate is CO/C(=N\c1cc(C)ccc1C)N1CCC(c2nc(C3=CC(c4c(F)cccc4F)ON3)cs2)CC1.

What is the InChIKey of methyl 4-[4-[5-(2,6-difluorophenyl)-2,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]-N-(2,5-dimethylphenyl)piperidine-1-carboximidate?

The InChIKey is SUFCWEXHIFATGW-QVTSOHHYSA-N. The full InChI is InChI=1S/C27H28F2N4O2S/c1-16-7-8-17(2)21(13-16)31-27(34-3)33-11-9-18(10-12-33)26-30-23(15-36-26)22-14-24(35-32-22)25-19(28)5-4-6-20(25)29/h4-8,13-15,18,24,32H,9-12H2,1-3H3/b31-27-.

What are the key properties of methyl 4-[4-[5-(2,6-difluorophenyl)-2,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]-N-(2,5-dimethylphenyl)piperidine-1-carboximidate?

methyl 4-[4-[5-(2,6-difluorophenyl)-2,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]-N-(2,5-dimethylphenyl)piperidine-1-carboximidate has a molecular weight of 510.61 g/mol, XLogP of 6.17, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[4-[5-(2,6-difluorophenyl)-2,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]-N-(2,5-dimethylphenyl)piperidine-1-carboximidate is sourced from PubChem (CID 91116668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).