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

C19H21F3IN3O2S — CID 90645360

IUPAC(1-methyl-1-azoniabicyclo[2.2.2]octan-4-yl) N-[5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]carbamate iodide
SMILESC[N+]12CCC(OC(=O)Nc3ncsc3-c3cccc(C(F)(F)F)c3)(CC1)CC2.[I-]
InChIInChI=1S/C19H20F3N3O2S.HI/c1-25-8-5-18(6-9-25,7-10-25)27-17(26)24-16-15(28-12-23-16)13-3-2-4-14(11-13)19(20,21)22;/h2-4,11-12H,5-10H2,1H3;1H
InChIKeyJHEVTNWKHHRBDE-UHFFFAOYSA-N
MW539.36 g/mol
LogP1.76
Rot. Bonds3

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

(1-methyl-1-azoniabicyclo[2.2.2]octan-4-yl) N-[5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]carbamate iodide (PubChem CID 90645360) has the molecular formula C19H21F3IN3O2S and a molecular weight of 539.36 g/mol. Its IUPAC name is (1-methyl-1-azoniabicyclo[2.2.2]octan-4-yl) N-[5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]carbamate iodide.

Molecular Properties

Compound Name(1-methyl-1-azoniabicyclo[2.2.2]octan-4-yl) N-[5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]carbamate iodide
PubChem CID90645360
Molecular FormulaC19H21F3IN3O2S
Molecular Weight539.36 g/mol
Exact Mass539.04
IUPAC Name(1-methyl-1-azoniabicyclo[2.2.2]octan-4-yl) N-[5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]carbamate iodide
SMILESC[N+]12CCC(OC(=O)Nc3ncsc3-c3cccc(C(F)(F)F)c3)(CC1)CC2.[I-]
InChIInChI=1S/C19H20F3N3O2S.HI/c1-25-8-5-18(6-9-25,7-10-25)27-17(26)24-16-15(28-12-23-16)13-3-2-4-14(11-13)19(20,21)22;/h2-4,11-12H,5-10H2,1H3;1H
InChIKeyJHEVTNWKHHRBDE-UHFFFAOYSA-N
XLogP1.76
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.36
LogP ≤ 51.76
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-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]carbamate iodide?
The IUPAC name of (1-methyl-1-azoniabicyclo[2.2.2]octan-4-yl) N-[5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]carbamate iodide (CID 90645360) is (1-methyl-1-azoniabicyclo[2.2.2]octan-4-yl) N-[5-[3-(trifluoromethyl)phenyl]-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-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]carbamate iodide?
The canonical SMILES for (1-methyl-1-azoniabicyclo[2.2.2]octan-4-yl) N-[5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]carbamate iodide is C[N+]12CCC(OC(=O)Nc3ncsc3-c3cccc(C(F)(F)F)c3)(CC1)CC2.[I-].
What is the InChIKey of (1-methyl-1-azoniabicyclo[2.2.2]octan-4-yl) N-[5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]carbamate iodide?
The InChIKey is JHEVTNWKHHRBDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N3O2S.HI/c1-25-8-5-18(6-9-25,7-10-25)27-17(26)24-16-15(28-12-23-16)13-3-2-4-14(11-13)19(20,21)22;/h2-4,11-12H,5-10H2,1H3;1H.
What are the key properties of (1-methyl-1-azoniabicyclo[2.2.2]octan-4-yl) N-[5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]carbamate iodide?
(1-methyl-1-azoniabicyclo[2.2.2]octan-4-yl) N-[5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]carbamate iodide has a molecular weight of 539.36 g/mol, XLogP of 1.76, 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-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]carbamate iodide is sourced from PubChem (CID 90645360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).