2-cyclopentyl-2-hydroxy-N-[(3R)-1-(2-hydroxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl]-2-thiophen-2-ylacetamide bromide

C20H31BrN2O3S — CID 11753939

IUPAC2-cyclopentyl-2-hydroxy-N-[(3R)-1-(2-hydroxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl]-2-thiophen-2-ylacetamide bromide
SMILESO=C(N[C@H]1C[N+]2(CCO)CCC1CC2)C(O)(c1cccs1)C1CCCC1.[Br-]
InChIInChI=1S/C20H30N2O3S.BrH/c23-12-11-22-9-7-15(8-10-22)17(14-22)21-19(24)20(25,16-4-1-2-5-16)18-6-3-13-26-18;/h3,6,13,15-17,23,25H,1-2,4-5,7-12,14H2;1H/t15?,17-,20?,22?;/m0./s1
InChIKeyXWNUNLUWUXNGAR-MHMPHQATSA-N
MW459.45 g/mol
LogP-1.15
Rot. Bonds6

About 2-cyclopentyl-2-hydroxy-N-[(3R)-1-(2-hydroxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl]-2-thiophen-2-ylacetamide bromide

2-cyclopentyl-2-hydroxy-N-[(3R)-1-(2-hydroxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl]-2-thiophen-2-ylacetamide bromide (PubChem CID 11753939) has the molecular formula C20H31BrN2O3S and a molecular weight of 459.45 g/mol. Its IUPAC name is 2-cyclopentyl-2-hydroxy-N-[(3R)-1-(2-hydroxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl]-2-thiophen-2-ylacetamide bromide.

Molecular Properties

Compound Name2-cyclopentyl-2-hydroxy-N-[(3R)-1-(2-hydroxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl]-2-thiophen-2-ylacetamide bromide
PubChem CID11753939
Molecular FormulaC20H31BrN2O3S
Molecular Weight459.45 g/mol
Exact Mass458.12
IUPAC Name2-cyclopentyl-2-hydroxy-N-[(3R)-1-(2-hydroxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl]-2-thiophen-2-ylacetamide bromide
SMILESO=C(N[C@H]1C[N+]2(CCO)CCC1CC2)C(O)(c1cccs1)C1CCCC1.[Br-]
InChIInChI=1S/C20H30N2O3S.BrH/c23-12-11-22-9-7-15(8-10-22)17(14-22)21-19(24)20(25,16-4-1-2-5-16)18-6-3-13-26-18;/h3,6,13,15-17,23,25H,1-2,4-5,7-12,14H2;1H/t15?,17-,20?,22?;/m0./s1
InChIKeyXWNUNLUWUXNGAR-MHMPHQATSA-N
XLogP-1.15
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.45
LogP ≤ 5-1.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-cyclopentyl-2-hydroxy-N-[(3R)-1-(2-hydroxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl]-2-thiophen-2-ylacetamide bromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-hydroxy-N-[(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl]-2,2-dithiophen-2-ylacetamide bromide
CID 10053613
[1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate bromide
CID 69091748
[(3R)-1-(4-methylpent-3-enyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate bromide
CID 11454801
[1-(3-phenylsulfanylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate
CID 90998860
[(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate
CID 10281378
[(3S)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclohexyl-2-hydroxy-2-thiophen-2-ylacetate
CID 142151254
[(3R)-1-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-cyclohexyl-2-hydroxy-2-thiophen-2-ylacetate bromide
CID 11519677
[(3R)-1-[2-(cyclohexylcarbamoyloxy)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 67496131
bis([(3R)-1-[3-(4-fluorophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate);bis(2,2,2-trifluoroacetate)
CID 159665001
N-(2-benzyl-2-azabicyclo[2.2.1]heptan-7-yl)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetamide
CID 24894657
[1-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-cyclohexyl-2-hydroxy-2-thiophen-2-ylacetate
CID 72992536
[(3R)-1-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 11307878

Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-2-hydroxy-N-[(3R)-1-(2-hydroxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl]-2-thiophen-2-ylacetamide bromide?
The IUPAC name of 2-cyclopentyl-2-hydroxy-N-[(3R)-1-(2-hydroxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl]-2-thiophen-2-ylacetamide bromide (CID 11753939) is 2-cyclopentyl-2-hydroxy-N-[(3R)-1-(2-hydroxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl]-2-thiophen-2-ylacetamide bromide.
What is the SMILES notation for 2-cyclopentyl-2-hydroxy-N-[(3R)-1-(2-hydroxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl]-2-thiophen-2-ylacetamide bromide?
The canonical SMILES for 2-cyclopentyl-2-hydroxy-N-[(3R)-1-(2-hydroxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl]-2-thiophen-2-ylacetamide bromide is O=C(N[C@H]1C[N+]2(CCO)CCC1CC2)C(O)(c1cccs1)C1CCCC1.[Br-].
What is the InChIKey of 2-cyclopentyl-2-hydroxy-N-[(3R)-1-(2-hydroxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl]-2-thiophen-2-ylacetamide bromide?
The InChIKey is XWNUNLUWUXNGAR-MHMPHQATSA-N. The full InChI is InChI=1S/C20H30N2O3S.BrH/c23-12-11-22-9-7-15(8-10-22)17(14-22)21-19(24)20(25,16-4-1-2-5-16)18-6-3-13-26-18;/h3,6,13,15-17,23,25H,1-2,4-5,7-12,14H2;1H/t15?,17-,20?,22?;/m0./s1.
What are the key properties of 2-cyclopentyl-2-hydroxy-N-[(3R)-1-(2-hydroxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl]-2-thiophen-2-ylacetamide bromide?
2-cyclopentyl-2-hydroxy-N-[(3R)-1-(2-hydroxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl]-2-thiophen-2-ylacetamide bromide has a molecular weight of 459.45 g/mol, XLogP of -1.15, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-2-hydroxy-N-[(3R)-1-(2-hydroxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl]-2-thiophen-2-ylacetamide bromide is sourced from PubChem (CID 11753939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).