1-[1-(5-chloropyrazin-2-yl)piperidin-4-yl]-3-[2,6-difluoro-4-(methyl-methylidene-oxo-λ6-sulfanyl)anilino]piperidin-2-one

C22H26ClF2N5O2S — CID 123913416

About 1-[1-(5-chloropyrazin-2-yl)piperidin-4-yl]-3-[2,6-difluoro-4-(methyl-methylidene-oxo-λ6-sulfanyl)anilino]piperidin-2-one

1-[1-(5-chloropyrazin-2-yl)piperidin-4-yl]-3-[2,6-difluoro-4-(methyl-methylidene-oxo-λ6-sulfanyl)anilino]piperidin-2-one (PubChem CID 123913416) has the molecular formula C22H26ClF2N5O2S and a molecular weight of 498.00 g/mol. Its IUPAC name is 1-[1-(5-chloropyrazin-2-yl)piperidin-4-yl]-3-[2,6-difluoro-4-(methyl-methylidene-oxo-λ6-sulfanyl)anilino]piperidin-2-one.

Molecular Properties

• Compound Name: 1-[1-(5-chloropyrazin-2-yl)piperidin-4-yl]-3-[2,6-difluoro-4-(methyl-methylidene-oxo-λ6-sulfanyl)anilino]piperidin-2-one
• PubChem CID: 123913416
• Molecular Formula: C22H26ClF2N5O2S
• Molecular Weight: 498.00 g/mol
• Exact Mass: 497.15
• IUPAC Name: 1-[1-(5-chloropyrazin-2-yl)piperidin-4-yl]-3-[2,6-difluoro-4-(methyl-methylidene-oxo-λ6-sulfanyl)anilino]piperidin-2-one
• SMILES: C=S(C)(=O)c1cc(F)c(NC2CCCN(C3CCN(c4cnc(Cl)cn4)CC3)C2=O)c(F)c1
• InChI: InChI=1S/C22H26ClF2N5O2S/c1-33(2,32)15-10-16(24)21(17(25)11-15)28-18-4-3-7-30(22(18)31)14-5-8-29(9-6-14)20-13-26-19(23)12-27-20/h10-14,18,28H,1,3-9H2,2H3
• InChIKey: BEMFCOPPXWOQBJ-UHFFFAOYSA-N
• XLogP: 3.19
• TPSA: 78.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.00
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[1-(5-chloropyrazin-2-yl)piperidin-4-yl]-3-[2,6-difluoro-4-(methyl-methylidene-oxo-λ6-sulfanyl)anilino]piperidin-2-one?

The IUPAC name of 1-[1-(5-chloropyrazin-2-yl)piperidin-4-yl]-3-[2,6-difluoro-4-(methyl-methylidene-oxo-λ6-sulfanyl)anilino]piperidin-2-one (CID 123913416) is 1-[1-(5-chloropyrazin-2-yl)piperidin-4-yl]-3-[2,6-difluoro-4-(methyl-methylidene-oxo-λ6-sulfanyl)anilino]piperidin-2-one.

What is the SMILES notation for 1-[1-(5-chloropyrazin-2-yl)piperidin-4-yl]-3-[2,6-difluoro-4-(methyl-methylidene-oxo-λ6-sulfanyl)anilino]piperidin-2-one?

The canonical SMILES for 1-[1-(5-chloropyrazin-2-yl)piperidin-4-yl]-3-[2,6-difluoro-4-(methyl-methylidene-oxo-λ6-sulfanyl)anilino]piperidin-2-one is C=S(C)(=O)c1cc(F)c(NC2CCCN(C3CCN(c4cnc(Cl)cn4)CC3)C2=O)c(F)c1.

What is the InChIKey of 1-[1-(5-chloropyrazin-2-yl)piperidin-4-yl]-3-[2,6-difluoro-4-(methyl-methylidene-oxo-λ6-sulfanyl)anilino]piperidin-2-one?

The InChIKey is BEMFCOPPXWOQBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClF2N5O2S/c1-33(2,32)15-10-16(24)21(17(25)11-15)28-18-4-3-7-30(22(18)31)14-5-8-29(9-6-14)20-13-26-19(23)12-27-20/h10-14,18,28H,1,3-9H2,2H3.

What are the key properties of 1-[1-(5-chloropyrazin-2-yl)piperidin-4-yl]-3-[2,6-difluoro-4-(methyl-methylidene-oxo-λ6-sulfanyl)anilino]piperidin-2-one?

1-[1-(5-chloropyrazin-2-yl)piperidin-4-yl]-3-[2,6-difluoro-4-(methyl-methylidene-oxo-λ6-sulfanyl)anilino]piperidin-2-one has a molecular weight of 498.00 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(5-chloropyrazin-2-yl)piperidin-4-yl]-3-[2,6-difluoro-4-(methyl-methylidene-oxo-λ6-sulfanyl)anilino]piperidin-2-one is sourced from PubChem (CID 123913416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).