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

C18H22IN3O2S — CID 90645356

IUPAC(1-methyl-1-azoniabicyclo[2.2.2]octan-4-yl) N-(5-phenyl-1,3-thiazol-4-yl)carbamate iodide
SMILESC[N+]12CCC(OC(=O)Nc3ncsc3-c3ccccc3)(CC1)CC2.[I-]
InChIInChI=1S/C18H21N3O2S.HI/c1-21-10-7-18(8-11-21,9-12-21)23-17(22)20-16-15(24-13-19-16)14-5-3-2-4-6-14;/h2-6,13H,7-12H2,1H3;1H
InChIKeyWSOKVSHVRBRJHB-UHFFFAOYSA-N
MW471.36 g/mol
LogP0.75
Rot. Bonds3

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

(1-methyl-1-azoniabicyclo[2.2.2]octan-4-yl) N-(5-phenyl-1,3-thiazol-4-yl)carbamate iodide (PubChem CID 90645356) has the molecular formula C18H22IN3O2S and a molecular weight of 471.36 g/mol. Its IUPAC name is (1-methyl-1-azoniabicyclo[2.2.2]octan-4-yl) N-(5-phenyl-1,3-thiazol-4-yl)carbamate iodide.

Molecular Properties

Compound Name(1-methyl-1-azoniabicyclo[2.2.2]octan-4-yl) N-(5-phenyl-1,3-thiazol-4-yl)carbamate iodide
PubChem CID90645356
Molecular FormulaC18H22IN3O2S
Molecular Weight471.36 g/mol
Exact Mass471.05
IUPAC Name(1-methyl-1-azoniabicyclo[2.2.2]octan-4-yl) N-(5-phenyl-1,3-thiazol-4-yl)carbamate iodide
SMILESC[N+]12CCC(OC(=O)Nc3ncsc3-c3ccccc3)(CC1)CC2.[I-]
InChIInChI=1S/C18H21N3O2S.HI/c1-21-10-7-18(8-11-21,9-12-21)23-17(22)20-16-15(24-13-19-16)14-5-3-2-4-6-14;/h2-6,13H,7-12H2,1H3;1H
InChIKeyWSOKVSHVRBRJHB-UHFFFAOYSA-N
XLogP0.75
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 ≤ 50.75
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-phenyl-1,3-thiazol-4-yl)carbamate iodide?
The IUPAC name of (1-methyl-1-azoniabicyclo[2.2.2]octan-4-yl) N-(5-phenyl-1,3-thiazol-4-yl)carbamate iodide (CID 90645356) is (1-methyl-1-azoniabicyclo[2.2.2]octan-4-yl) N-(5-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-phenyl-1,3-thiazol-4-yl)carbamate iodide?
The canonical SMILES for (1-methyl-1-azoniabicyclo[2.2.2]octan-4-yl) N-(5-phenyl-1,3-thiazol-4-yl)carbamate iodide is C[N+]12CCC(OC(=O)Nc3ncsc3-c3ccccc3)(CC1)CC2.[I-].
What is the InChIKey of (1-methyl-1-azoniabicyclo[2.2.2]octan-4-yl) N-(5-phenyl-1,3-thiazol-4-yl)carbamate iodide?
The InChIKey is WSOKVSHVRBRJHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2S.HI/c1-21-10-7-18(8-11-21,9-12-21)23-17(22)20-16-15(24-13-19-16)14-5-3-2-4-6-14;/h2-6,13H,7-12H2,1H3;1H.
What are the key properties of (1-methyl-1-azoniabicyclo[2.2.2]octan-4-yl) N-(5-phenyl-1,3-thiazol-4-yl)carbamate iodide?
(1-methyl-1-azoniabicyclo[2.2.2]octan-4-yl) N-(5-phenyl-1,3-thiazol-4-yl)carbamate iodide has a molecular weight of 471.36 g/mol, XLogP of 0.75, 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-phenyl-1,3-thiazol-4-yl)carbamate iodide is sourced from PubChem (CID 90645356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).