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

C18H22N3O2S+ — CID 59291241

IUPAC(1-methyl-1-azoniabicyclo[2.2.2]octan-4-yl) N-(5-phenyl-1,3-thiazol-4-yl)carbamate
SMILESC[N+]12CCC(OC(=O)Nc3ncsc3-c3ccccc3)(CC1)CC2
InChIInChI=1S/C18H21N3O2S/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/p+1
InChIKeyBQIOIBVODMJGGO-UHFFFAOYSA-O
MW344.46 g/mol
LogP3.74
Rot. Bonds3

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

(1-methyl-1-azoniabicyclo[2.2.2]octan-4-yl) N-(5-phenyl-1,3-thiazol-4-yl)carbamate (PubChem CID 59291241) has the molecular formula C18H22N3O2S+ and a molecular weight of 344.46 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.

Molecular Properties

Compound Name(1-methyl-1-azoniabicyclo[2.2.2]octan-4-yl) N-(5-phenyl-1,3-thiazol-4-yl)carbamate
PubChem CID59291241
Molecular FormulaC18H22N3O2S+
Molecular Weight344.46 g/mol
Exact Mass344.14
IUPAC Name(1-methyl-1-azoniabicyclo[2.2.2]octan-4-yl) N-(5-phenyl-1,3-thiazol-4-yl)carbamate
SMILESC[N+]12CCC(OC(=O)Nc3ncsc3-c3ccccc3)(CC1)CC2
InChIInChI=1S/C18H21N3O2S/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/p+1
InChIKeyBQIOIBVODMJGGO-UHFFFAOYSA-O
XLogP3.74
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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?
The IUPAC name of (1-methyl-1-azoniabicyclo[2.2.2]octan-4-yl) N-(5-phenyl-1,3-thiazol-4-yl)carbamate (CID 59291241) is (1-methyl-1-azoniabicyclo[2.2.2]octan-4-yl) N-(5-phenyl-1,3-thiazol-4-yl)carbamate.
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?
The canonical SMILES for (1-methyl-1-azoniabicyclo[2.2.2]octan-4-yl) N-(5-phenyl-1,3-thiazol-4-yl)carbamate is C[N+]12CCC(OC(=O)Nc3ncsc3-c3ccccc3)(CC1)CC2.
What is the InChIKey of (1-methyl-1-azoniabicyclo[2.2.2]octan-4-yl) N-(5-phenyl-1,3-thiazol-4-yl)carbamate?
The InChIKey is BQIOIBVODMJGGO-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H21N3O2S/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/p+1.
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?
(1-methyl-1-azoniabicyclo[2.2.2]octan-4-yl) N-(5-phenyl-1,3-thiazol-4-yl)carbamate has a molecular weight of 344.46 g/mol, XLogP of 3.74, 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 is sourced from PubChem (CID 59291241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).