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

IUPAC1-[1-(5-chloropyrazin-2-yl)piperidin-4-yl]-3-[2,6-difluoro-4-(methyl-methylidene-oxo-λ6-sulfanyl)anilino]piperidin-2-one
SMILESC=S(C)(=O)c1cc(F)c(NC2CCCN(C3CCN(c4cnc(Cl)cn4)CC3)C2=O)c(F)c1
InChIInChI=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
InChIKeyBEMFCOPPXWOQBJ-UHFFFAOYSA-N
MW498.00 g/mol
LogP3.19
Rot. Bonds5

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 Name1-[1-(5-chloropyrazin-2-yl)piperidin-4-yl]-3-[2,6-difluoro-4-(methyl-methylidene-oxo-λ6-sulfanyl)anilino]piperidin-2-one
PubChem CID123913416
Molecular FormulaC22H26ClF2N5O2S
Molecular Weight498.00 g/mol
Exact Mass497.15
IUPAC Name1-[1-(5-chloropyrazin-2-yl)piperidin-4-yl]-3-[2,6-difluoro-4-(methyl-methylidene-oxo-λ6-sulfanyl)anilino]piperidin-2-one
SMILESC=S(C)(=O)c1cc(F)c(NC2CCCN(C3CCN(c4cnc(Cl)cn4)CC3)C2=O)c(F)c1
InChIInChI=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
InChIKeyBEMFCOPPXWOQBJ-UHFFFAOYSA-N
XLogP3.19
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.00
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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).