[(5R)-5-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-difluoropiperidin-1-yl]-(3-methylimidazol-3-ium-1-yl)methanone

C13H19F2N4O3S+ — CID 171523934

IUPAC[(5R)-5-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-difluoropiperidin-1-yl]-(3-methylimidazol-3-ium-1-yl)methanone
SMILESC[n+]1ccn(C(=O)N2C[C@H](N3CCCS3(=O)=O)CC(F)(F)C2)c1
InChIInChI=1S/C13H19F2N4O3S/c1-16-4-5-17(10-16)12(20)18-8-11(7-13(14,15)9-18)19-3-2-6-23(19,21)22/h4-5,10-11H,2-3,6-9H2,1H3/q+1/t11-/m1/s1
InChIKeyGQKVWYYZKFIZSH-LLVKDONJSA-N
MW349.38 g/mol
LogP0.03
Rot. Bonds1

About [(5R)-5-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-difluoropiperidin-1-yl]-(3-methylimidazol-3-ium-1-yl)methanone

[(5R)-5-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-difluoropiperidin-1-yl]-(3-methylimidazol-3-ium-1-yl)methanone (PubChem CID 171523934) has the molecular formula C13H19F2N4O3S+ and a molecular weight of 349.38 g/mol. Its IUPAC name is [(5R)-5-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-difluoropiperidin-1-yl]-(3-methylimidazol-3-ium-1-yl)methanone.

Molecular Properties

Compound Name[(5R)-5-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-difluoropiperidin-1-yl]-(3-methylimidazol-3-ium-1-yl)methanone
PubChem CID171523934
Molecular FormulaC13H19F2N4O3S+
Molecular Weight349.38 g/mol
Exact Mass349.11
IUPAC Name[(5R)-5-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-difluoropiperidin-1-yl]-(3-methylimidazol-3-ium-1-yl)methanone
SMILESC[n+]1ccn(C(=O)N2C[C@H](N3CCCS3(=O)=O)CC(F)(F)C2)c1
InChIInChI=1S/C13H19F2N4O3S/c1-16-4-5-17(10-16)12(20)18-8-11(7-13(14,15)9-18)19-3-2-6-23(19,21)22/h4-5,10-11H,2-3,6-9H2,1H3/q+1/t11-/m1/s1
InChIKeyGQKVWYYZKFIZSH-LLVKDONJSA-N
XLogP0.03
TPSA66.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.38
LogP ≤ 50.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-(3-Imidazol-1-ylpiperidin-1-yl)-2-propan-2-ylsulfonylethanone
CID 53620653
(8aS)-2-[(1-methylimidazol-2-yl)methyl]-7-methylsulfonyl-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one
CID 75368534
2-[1-[1-[(1-Methylimidazol-2-yl)methyl]piperidin-2-yl]ethyl]-1,2-thiazolidine 1,1-dioxide
CID 138009476
1-(2,2-difluorocyclobutyl)-N-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]-N-methylmethanesulfonamide
CID 138031473
1-methyl-3-[(2R)-2-methylpyrrolidin-1-yl]sulfonylimidazol-1-ium;trifluoromethanesulfonate
CID 167321027
[(5R)-3,3-difluoro-5-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)piperidin-1-yl]-imidazol-1-ylmethanone
CID 171523840
[(5R)-5-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-difluoropiperidin-1-yl]-imidazol-1-ylmethanone
CID 171523886
1-[(3R)-5,5-difluoro-1-(3-methylimidazol-3-ium-1-carbonyl)piperidin-3-yl]pyrrolidin-2-one
CID 171523907
[(5R)-5-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-difluoropiperidin-1-yl]-(3-methylimidazol-3-ium-1-yl)methanone iodide
CID 171523933
[(5R)-3,3-difluoro-5-(5-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)piperidin-1-yl]-imidazol-1-ylmethanone
CID 171524202
1-Methyl-3-(2-methylpyrrolidin-1-yl)sulfonylimidazol-1-ium;trifluoromethanesulfonate
CID 174217823
[(5R)-3,3-difluoro-5-pyrrolidin-1-ylpiperidin-1-yl]-imidazol-1-ylmethanone
CID 176023964

Frequently Asked Questions

What is the IUPAC name of [(5R)-5-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-difluoropiperidin-1-yl]-(3-methylimidazol-3-ium-1-yl)methanone?
The IUPAC name of [(5R)-5-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-difluoropiperidin-1-yl]-(3-methylimidazol-3-ium-1-yl)methanone (CID 171523934) is [(5R)-5-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-difluoropiperidin-1-yl]-(3-methylimidazol-3-ium-1-yl)methanone.
What is the SMILES notation for [(5R)-5-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-difluoropiperidin-1-yl]-(3-methylimidazol-3-ium-1-yl)methanone?
The canonical SMILES for [(5R)-5-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-difluoropiperidin-1-yl]-(3-methylimidazol-3-ium-1-yl)methanone is C[n+]1ccn(C(=O)N2C[C@H](N3CCCS3(=O)=O)CC(F)(F)C2)c1.
What is the InChIKey of [(5R)-5-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-difluoropiperidin-1-yl]-(3-methylimidazol-3-ium-1-yl)methanone?
The InChIKey is GQKVWYYZKFIZSH-LLVKDONJSA-N. The full InChI is InChI=1S/C13H19F2N4O3S/c1-16-4-5-17(10-16)12(20)18-8-11(7-13(14,15)9-18)19-3-2-6-23(19,21)22/h4-5,10-11H,2-3,6-9H2,1H3/q+1/t11-/m1/s1.
What are the key properties of [(5R)-5-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-difluoropiperidin-1-yl]-(3-methylimidazol-3-ium-1-yl)methanone?
[(5R)-5-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-difluoropiperidin-1-yl]-(3-methylimidazol-3-ium-1-yl)methanone has a molecular weight of 349.38 g/mol, XLogP of 0.03, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-5-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-difluoropiperidin-1-yl]-(3-methylimidazol-3-ium-1-yl)methanone is sourced from PubChem (CID 171523934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).