(1-methyl-1-azoniabicyclo[2.2.2]octan-4-yl) N-[5-(4-fluorophenyl)-1,3-thiazol-4-yl]carbamate iodide

C18H21FIN3O2S — CID 90645359

IUPAC(1-methyl-1-azoniabicyclo[2.2.2]octan-4-yl) N-[5-(4-fluorophenyl)-1,3-thiazol-4-yl]carbamate iodide
SMILESC[N+]12CCC(OC(=O)Nc3ncsc3-c3ccc(F)cc3)(CC1)CC2.[I-]
InChIInChI=1S/C18H20FN3O2S.HI/c1-22-9-6-18(7-10-22,8-11-22)24-17(23)21-16-15(25-12-20-16)13-2-4-14(19)5-3-13;/h2-5,12H,6-11H2,1H3;1H
InChIKeyLMYMCSKJHUJRMV-UHFFFAOYSA-N
MW489.35 g/mol
LogP0.88
Rot. Bonds3

About (1-methyl-1-azoniabicyclo[2.2.2]octan-4-yl) N-[5-(4-fluorophenyl)-1,3-thiazol-4-yl]carbamate iodide

(1-methyl-1-azoniabicyclo[2.2.2]octan-4-yl) N-[5-(4-fluorophenyl)-1,3-thiazol-4-yl]carbamate iodide (PubChem CID 90645359) has the molecular formula C18H21FIN3O2S and a molecular weight of 489.35 g/mol. Its IUPAC name is (1-methyl-1-azoniabicyclo[2.2.2]octan-4-yl) N-[5-(4-fluorophenyl)-1,3-thiazol-4-yl]carbamate iodide.

Molecular Properties

Compound Name(1-methyl-1-azoniabicyclo[2.2.2]octan-4-yl) N-[5-(4-fluorophenyl)-1,3-thiazol-4-yl]carbamate iodide
PubChem CID90645359
Molecular FormulaC18H21FIN3O2S
Molecular Weight489.35 g/mol
Exact Mass489.04
IUPAC Name(1-methyl-1-azoniabicyclo[2.2.2]octan-4-yl) N-[5-(4-fluorophenyl)-1,3-thiazol-4-yl]carbamate iodide
SMILESC[N+]12CCC(OC(=O)Nc3ncsc3-c3ccc(F)cc3)(CC1)CC2.[I-]
InChIInChI=1S/C18H20FN3O2S.HI/c1-22-9-6-18(7-10-22,8-11-22)24-17(23)21-16-15(25-12-20-16)13-2-4-14(19)5-3-13;/h2-5,12H,6-11H2,1H3;1H
InChIKeyLMYMCSKJHUJRMV-UHFFFAOYSA-N
XLogP0.88
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.35
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-methyl-1-azoniabicyclo[2.2.2]octan-4-yl) N-[5-(4-fluorophenyl)-1,3-thiazol-4-yl]carbamate iodide?
The IUPAC name of (1-methyl-1-azoniabicyclo[2.2.2]octan-4-yl) N-[5-(4-fluorophenyl)-1,3-thiazol-4-yl]carbamate iodide (CID 90645359) is (1-methyl-1-azoniabicyclo[2.2.2]octan-4-yl) N-[5-(4-fluorophenyl)-1,3-thiazol-4-yl]carbamate iodide.
What is the SMILES notation for (1-methyl-1-azoniabicyclo[2.2.2]octan-4-yl) N-[5-(4-fluorophenyl)-1,3-thiazol-4-yl]carbamate iodide?
The canonical SMILES for (1-methyl-1-azoniabicyclo[2.2.2]octan-4-yl) N-[5-(4-fluorophenyl)-1,3-thiazol-4-yl]carbamate iodide is C[N+]12CCC(OC(=O)Nc3ncsc3-c3ccc(F)cc3)(CC1)CC2.[I-].
What is the InChIKey of (1-methyl-1-azoniabicyclo[2.2.2]octan-4-yl) N-[5-(4-fluorophenyl)-1,3-thiazol-4-yl]carbamate iodide?
The InChIKey is LMYMCSKJHUJRMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O2S.HI/c1-22-9-6-18(7-10-22,8-11-22)24-17(23)21-16-15(25-12-20-16)13-2-4-14(19)5-3-13;/h2-5,12H,6-11H2,1H3;1H.
What are the key properties of (1-methyl-1-azoniabicyclo[2.2.2]octan-4-yl) N-[5-(4-fluorophenyl)-1,3-thiazol-4-yl]carbamate iodide?
(1-methyl-1-azoniabicyclo[2.2.2]octan-4-yl) N-[5-(4-fluorophenyl)-1,3-thiazol-4-yl]carbamate iodide has a molecular weight of 489.35 g/mol, XLogP of 0.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-1-azoniabicyclo[2.2.2]octan-4-yl) N-[5-(4-fluorophenyl)-1,3-thiazol-4-yl]carbamate iodide is sourced from PubChem (CID 90645359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).