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

C18H22IN3O2S — CID 90645357

IUPAC[(3R)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-(5-phenyl-1,3-thiazol-4-yl)carbamate iodide
SMILESC[N+]12CCC(CC1)[C@@H](OC(=O)Nc1ncsc1-c1ccccc1)C2.[I-]
InChIInChI=1S/C18H21N3O2S.HI/c1-21-9-7-13(8-10-21)15(11-21)23-18(22)20-17-16(24-12-19-17)14-5-3-2-4-6-14;/h2-6,12-13,15H,7-11H2,1H3;1H/t13?,15-,21?;/m0./s1
InChIKeyLQDXKSHAKSYRJH-YAMMMNJUSA-N
MW471.36 g/mol
LogP0.60
Rot. Bonds3

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

[(3R)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-(5-phenyl-1,3-thiazol-4-yl)carbamate iodide (PubChem CID 90645357) has the molecular formula C18H22IN3O2S and a molecular weight of 471.36 g/mol. Its IUPAC name is [(3R)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-(5-phenyl-1,3-thiazol-4-yl)carbamate iodide.

Molecular Properties

Compound Name[(3R)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-(5-phenyl-1,3-thiazol-4-yl)carbamate iodide
PubChem CID90645357
Molecular FormulaC18H22IN3O2S
Molecular Weight471.36 g/mol
Exact Mass471.05
IUPAC Name[(3R)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-(5-phenyl-1,3-thiazol-4-yl)carbamate iodide
SMILESC[N+]12CCC(CC1)[C@@H](OC(=O)Nc1ncsc1-c1ccccc1)C2.[I-]
InChIInChI=1S/C18H21N3O2S.HI/c1-21-9-7-13(8-10-21)15(11-21)23-18(22)20-17-16(24-12-19-17)14-5-3-2-4-6-14;/h2-6,12-13,15H,7-11H2,1H3;1H/t13?,15-,21?;/m0./s1
InChIKeyLQDXKSHAKSYRJH-YAMMMNJUSA-N
XLogP0.60
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.36
LogP ≤ 50.60
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 [(3R)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-(5-phenyl-1,3-thiazol-4-yl)carbamate iodide?
The IUPAC name of [(3R)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-(5-phenyl-1,3-thiazol-4-yl)carbamate iodide (CID 90645357) is [(3R)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-(5-phenyl-1,3-thiazol-4-yl)carbamate iodide.
What is the SMILES notation for [(3R)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-(5-phenyl-1,3-thiazol-4-yl)carbamate iodide?
The canonical SMILES for [(3R)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-(5-phenyl-1,3-thiazol-4-yl)carbamate iodide is C[N+]12CCC(CC1)[C@@H](OC(=O)Nc1ncsc1-c1ccccc1)C2.[I-].
What is the InChIKey of [(3R)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-(5-phenyl-1,3-thiazol-4-yl)carbamate iodide?
The InChIKey is LQDXKSHAKSYRJH-YAMMMNJUSA-N. The full InChI is InChI=1S/C18H21N3O2S.HI/c1-21-9-7-13(8-10-21)15(11-21)23-18(22)20-17-16(24-12-19-17)14-5-3-2-4-6-14;/h2-6,12-13,15H,7-11H2,1H3;1H/t13?,15-,21?;/m0./s1.
What are the key properties of [(3R)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-(5-phenyl-1,3-thiazol-4-yl)carbamate iodide?
[(3R)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-(5-phenyl-1,3-thiazol-4-yl)carbamate iodide has a molecular weight of 471.36 g/mol, XLogP of 0.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-(5-phenyl-1,3-thiazol-4-yl)carbamate iodide is sourced from PubChem (CID 90645357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).