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

C13H19F2IN4O3S — CID 171523933

IUPAC[(5R)-5-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-difluoropiperidin-1-yl]-(3-methylimidazol-3-ium-1-yl)methanone iodide
SMILESC[n+]1ccn(C(=O)N2C[C@H](N3CCCS3(=O)=O)CC(F)(F)C2)c1.[I-]
InChIInChI=1S/C13H19F2N4O3S.HI/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;1H/q+1;/p-1/t11-;/m1./s1
InChIKeyDGFUCLLHWVXXHP-RFVHGSKJSA-M
MW476.29 g/mol
LogP-2.97
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 iodide

[(5R)-5-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-difluoropiperidin-1-yl]-(3-methylimidazol-3-ium-1-yl)methanone iodide (PubChem CID 171523933) has the molecular formula C13H19F2IN4O3S and a molecular weight of 476.29 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 iodide.

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 iodide
PubChem CID171523933
Molecular FormulaC13H19F2IN4O3S
Molecular Weight476.29 g/mol
Exact Mass476.02
IUPAC Name[(5R)-5-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-difluoropiperidin-1-yl]-(3-methylimidazol-3-ium-1-yl)methanone iodide
SMILESC[n+]1ccn(C(=O)N2C[C@H](N3CCCS3(=O)=O)CC(F)(F)C2)c1.[I-]
InChIInChI=1S/C13H19F2N4O3S.HI/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;1H/q+1;/p-1/t11-;/m1./s1
InChIKeyDGFUCLLHWVXXHP-RFVHGSKJSA-M
XLogP-2.97
TPSA66.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.29
LogP ≤ 5-2.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'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
2-[1-[1-[(1-Methylimidazol-2-yl)methyl]piperidin-2-yl]ethyl]-1,2-thiazolidine 1,1-dioxide
CID 138009476
[(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 iodide
CID 171523906
[(5R)-5-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-difluoropiperidin-1-yl]-(3-methylimidazol-3-ium-1-yl)methanone
CID 171523934
[(5R)-3,3-difluoro-5-(5-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)piperidin-1-yl]-imidazol-1-ylmethanone
CID 171524202
[(5R)-3,3-difluoro-5-pyrrolidin-1-ylpiperidin-1-yl]-imidazol-1-ylmethanone
CID 176023964
Tert-butyl 4-(3-methylimidazol-3-ium-1-yl)sulfonylpiperidine-1-carboxylate;trifluoromethanesulfonate
CID 177051923
ethane;imidazol-1-yl-[(1S)-5-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone
CID 177183508
[1-[[1-(2,2,2-Trifluoroethyl)imidazol-2-yl]methyl]pyrrolidin-2-yl]methanesulfonamide
CID 56790706
2-(2-Imidazol-1-ylethyl)-1-(3,3,3-trifluoropropylsulfonyl)piperidine
CID 70771674

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 iodide?
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 iodide (CID 171523933) is [(5R)-5-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-difluoropiperidin-1-yl]-(3-methylimidazol-3-ium-1-yl)methanone iodide.
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 iodide?
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 iodide is C[n+]1ccn(C(=O)N2C[C@H](N3CCCS3(=O)=O)CC(F)(F)C2)c1.[I-].
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 iodide?
The InChIKey is DGFUCLLHWVXXHP-RFVHGSKJSA-M. The full InChI is InChI=1S/C13H19F2N4O3S.HI/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;1H/q+1;/p-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 iodide?
[(5R)-5-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-difluoropiperidin-1-yl]-(3-methylimidazol-3-ium-1-yl)methanone iodide has a molecular weight of 476.29 g/mol, XLogP of -2.97, 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 iodide is sourced from PubChem (CID 171523933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).