2-methoxy-N-[[(2R,4S,5S)-5-(thiomorpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]acetamide

C16H29N3O2S — CID 25389437

IUPAC2-methoxy-N-[[(2R,4S,5S)-5-(thiomorpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]acetamide
SMILESCOCC(=O)NC[C@H]1C[C@@H]2CCN1C[C@@H]2CN1CCSCC1
InChIInChI=1S/C16H29N3O2S/c1-21-12-16(20)17-9-15-8-13-2-3-19(15)11-14(13)10-18-4-6-22-7-5-18/h13-15H,2-12H2,1H3,(H,17,20)/t13-,14-,15+/m0/s1
InChIKeyUQCVACZPTRYKPG-SOUVJXGZSA-N
MW327.49 g/mol
LogP0.51
Rot. Bonds6

About 2-methoxy-N-[[(2R,4S,5S)-5-(thiomorpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]acetamide

2-methoxy-N-[[(2R,4S,5S)-5-(thiomorpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]acetamide (PubChem CID 25389437) has the molecular formula C16H29N3O2S and a molecular weight of 327.49 g/mol. Its IUPAC name is 2-methoxy-N-[[(2R,4S,5S)-5-(thiomorpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]acetamide.

Molecular Properties

Compound Name2-methoxy-N-[[(2R,4S,5S)-5-(thiomorpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]acetamide
PubChem CID25389437
Molecular FormulaC16H29N3O2S
Molecular Weight327.49 g/mol
Exact Mass327.20
IUPAC Name2-methoxy-N-[[(2R,4S,5S)-5-(thiomorpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]acetamide
SMILESCOCC(=O)NC[C@H]1C[C@@H]2CCN1C[C@@H]2CN1CCSCC1
InChIInChI=1S/C16H29N3O2S/c1-21-12-16(20)17-9-15-8-13-2-3-19(15)11-14(13)10-18-4-6-22-7-5-18/h13-15H,2-12H2,1H3,(H,17,20)/t13-,14-,15+/m0/s1
InChIKeyUQCVACZPTRYKPG-SOUVJXGZSA-N
XLogP0.51
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.49
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-methoxy-N-[[(2R,4S,5S)-5-(thiomorpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]acetamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[[(2R,4S,5S)-5-(thiomorpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]acetamide?
The IUPAC name of 2-methoxy-N-[[(2R,4S,5S)-5-(thiomorpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]acetamide (CID 25389437) is 2-methoxy-N-[[(2R,4S,5S)-5-(thiomorpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]acetamide.
What is the SMILES notation for 2-methoxy-N-[[(2R,4S,5S)-5-(thiomorpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]acetamide?
The canonical SMILES for 2-methoxy-N-[[(2R,4S,5S)-5-(thiomorpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]acetamide is COCC(=O)NC[C@H]1C[C@@H]2CCN1C[C@@H]2CN1CCSCC1.
What is the InChIKey of 2-methoxy-N-[[(2R,4S,5S)-5-(thiomorpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]acetamide?
The InChIKey is UQCVACZPTRYKPG-SOUVJXGZSA-N. The full InChI is InChI=1S/C16H29N3O2S/c1-21-12-16(20)17-9-15-8-13-2-3-19(15)11-14(13)10-18-4-6-22-7-5-18/h13-15H,2-12H2,1H3,(H,17,20)/t13-,14-,15+/m0/s1.
What are the key properties of 2-methoxy-N-[[(2R,4S,5S)-5-(thiomorpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]acetamide?
2-methoxy-N-[[(2R,4S,5S)-5-(thiomorpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]acetamide has a molecular weight of 327.49 g/mol, XLogP of 0.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[[(2R,4S,5S)-5-(thiomorpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]acetamide is sourced from PubChem (CID 25389437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).