methanimidoyl 2-[1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)imidazo[1,2-a]pyridine-3-carboximidothioate

C25H22F2N6O2S — CID 167217439

About methanimidoyl 2-[1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)imidazo[1,2-a]pyridine-3-carboximidothioate

methanimidoyl 2-[1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)imidazo[1,2-a]pyridine-3-carboximidothioate (PubChem CID 167217439) has the molecular formula C25H22F2N6O2S and a molecular weight of 508.55 g/mol. Its IUPAC name is methanimidoyl 2-[1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)imidazo[1,2-a]pyridine-3-carboximidothioate.

Molecular Properties

• Compound Name: methanimidoyl 2-[1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)imidazo[1,2-a]pyridine-3-carboximidothioate
• PubChem CID: 167217439
• Molecular Formula: C25H22F2N6O2S
• Molecular Weight: 508.55 g/mol
• Exact Mass: 508.15
• IUPAC Name: methanimidoyl 2-[1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)imidazo[1,2-a]pyridine-3-carboximidothioate
• SMILES: [H]/N=C(\S/C=N/[H])c1c(C2CCCC(=O)N2c2ccc(F)c(F)c2)nc2cc(-c3c(C)noc3C)ccn12
• InChI: InChI=1S/C25H22F2N6O2S/c1-13-22(14(2)35-31-13)15-8-9-32-20(10-15)30-23(24(32)25(29)36-12-28)19-4-3-5-21(34)33(19)16-6-7-17(26)18(27)11-16/h6-12,19,28-29H,3-5H2,1-2H3/b28-12+,29-25-
• InChIKey: FINPSTYOMNINDY-FSFIKZOXSA-N
• XLogP: 5.81
• TPSA: 111.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.55
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 methanimidoyl 2-[1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)imidazo[1,2-a]pyridine-3-carboximidothioate?

The IUPAC name of methanimidoyl 2-[1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)imidazo[1,2-a]pyridine-3-carboximidothioate (CID 167217439) is methanimidoyl 2-[1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)imidazo[1,2-a]pyridine-3-carboximidothioate.

What is the SMILES notation for methanimidoyl 2-[1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)imidazo[1,2-a]pyridine-3-carboximidothioate?

The canonical SMILES for methanimidoyl 2-[1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)imidazo[1,2-a]pyridine-3-carboximidothioate is [H]/N=C(\S/C=N/[H])c1c(C2CCCC(=O)N2c2ccc(F)c(F)c2)nc2cc(-c3c(C)noc3C)ccn12.

What is the InChIKey of methanimidoyl 2-[1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)imidazo[1,2-a]pyridine-3-carboximidothioate?

The InChIKey is FINPSTYOMNINDY-FSFIKZOXSA-N. The full InChI is InChI=1S/C25H22F2N6O2S/c1-13-22(14(2)35-31-13)15-8-9-32-20(10-15)30-23(24(32)25(29)36-12-28)19-4-3-5-21(34)33(19)16-6-7-17(26)18(27)11-16/h6-12,19,28-29H,3-5H2,1-2H3/b28-12+,29-25-.

What are the key properties of methanimidoyl 2-[1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)imidazo[1,2-a]pyridine-3-carboximidothioate?

methanimidoyl 2-[1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)imidazo[1,2-a]pyridine-3-carboximidothioate has a molecular weight of 508.55 g/mol, XLogP of 5.81, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methanimidoyl 2-[1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)imidazo[1,2-a]pyridine-3-carboximidothioate is sourced from PubChem (CID 167217439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).