N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-hydroxy-2,2-dithiophen-2-ylacetamide

C17H20N2O2S2 — CID 10020681

IUPACN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-hydroxy-2,2-dithiophen-2-ylacetamide
SMILESO=C(N[C@@H]1CN2CCC1CC2)C(O)(c1cccs1)c1cccs1
InChIInChI=1S/C17H20N2O2S2/c20-16(18-13-11-19-7-5-12(13)6-8-19)17(21,14-3-1-9-22-14)15-4-2-10-23-15/h1-4,9-10,12-13,21H,5-8,11H2,(H,18,20)/t13-/m1/s1
InChIKeyZJSWMRJWTWJORH-CYBMUJFWSA-N
MW348.49 g/mol
LogP2.26
Rot. Bonds4

About N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-hydroxy-2,2-dithiophen-2-ylacetamide

N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-hydroxy-2,2-dithiophen-2-ylacetamide (PubChem CID 10020681) has the molecular formula C17H20N2O2S2 and a molecular weight of 348.49 g/mol. Its IUPAC name is N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-hydroxy-2,2-dithiophen-2-ylacetamide.

Molecular Properties

Compound NameN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-hydroxy-2,2-dithiophen-2-ylacetamide
PubChem CID10020681
Molecular FormulaC17H20N2O2S2
Molecular Weight348.49 g/mol
Exact Mass348.10
IUPAC NameN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-hydroxy-2,2-dithiophen-2-ylacetamide
SMILESO=C(N[C@@H]1CN2CCC1CC2)C(O)(c1cccs1)c1cccs1
InChIInChI=1S/C17H20N2O2S2/c20-16(18-13-11-19-7-5-12(13)6-8-19)17(21,14-3-1-9-22-14)15-4-2-10-23-15/h1-4,9-10,12-13,21H,5-8,11H2,(H,18,20)/t13-/m1/s1
InChIKeyZJSWMRJWTWJORH-CYBMUJFWSA-N
XLogP2.26
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-hydroxy-2,2-dithiophen-2-ylacetamide
CID 11725334
thiophen-2-yl N-(1-azabicyclo[2.2.2]octan-3-yl)carbamate
CID 69351700
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2,2-dimethylpropanamide
CID 952725
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2,2-dimethylpropanamide
CID 952724
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-chloro-5-thiophen-2-yl-3H-thiophene-2-carboxamide
CID 70125318
2-hydroxy-N-[(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl]-2,2-dithiophen-2-ylacetamide bromide
CID 10053613
N-(1-azabicyclo[2.2.2]octan-3-yl)benzamide;hydrochloride
CID 19766290
N-(dithiophen-2-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 43763538
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-hydroxybenzamide
CID 15020109
1-azabicyclo[2.2.2]octan-3-yl 2-hydroxy-2-thiophen-2-ylpent-3-ynoate
CID 66958950
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]thieno[2,3-b]pyridine-6-carboxamide
CID 58651148
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-thiophen-2-yl-1,2-benzothiazole-3-carboxamide;formic acid
CID 11742591

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-hydroxy-2,2-dithiophen-2-ylacetamide?
The IUPAC name of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-hydroxy-2,2-dithiophen-2-ylacetamide (CID 10020681) is N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-hydroxy-2,2-dithiophen-2-ylacetamide.
What is the SMILES notation for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-hydroxy-2,2-dithiophen-2-ylacetamide?
The canonical SMILES for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-hydroxy-2,2-dithiophen-2-ylacetamide is O=C(N[C@@H]1CN2CCC1CC2)C(O)(c1cccs1)c1cccs1.
What is the InChIKey of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-hydroxy-2,2-dithiophen-2-ylacetamide?
The InChIKey is ZJSWMRJWTWJORH-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H20N2O2S2/c20-16(18-13-11-19-7-5-12(13)6-8-19)17(21,14-3-1-9-22-14)15-4-2-10-23-15/h1-4,9-10,12-13,21H,5-8,11H2,(H,18,20)/t13-/m1/s1.
What are the key properties of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-hydroxy-2,2-dithiophen-2-ylacetamide?
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-hydroxy-2,2-dithiophen-2-ylacetamide has a molecular weight of 348.49 g/mol, XLogP of 2.26, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-hydroxy-2,2-dithiophen-2-ylacetamide is sourced from PubChem (CID 10020681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).