2-ethoxy-1-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone

C15H23N3O2S — CID 70705130

IUPAC2-ethoxy-1-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
SMILESCCOCC(=O)N1C[C@H]2CC[C@@H]1CN(Cc1cscn1)C2
InChIInChI=1S/C15H23N3O2S/c1-2-20-9-15(19)18-6-12-3-4-14(18)8-17(5-12)7-13-10-21-11-16-13/h10-12,14H,2-9H2,1H3/t12-,14+/m0/s1
InChIKeyQOUFUMJXJVIBRF-GXTWGEPZSA-N
MW309.44 g/mol
LogP1.60
Rot. Bonds5

About 2-ethoxy-1-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone

2-ethoxy-1-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone (PubChem CID 70705130) has the molecular formula C15H23N3O2S and a molecular weight of 309.44 g/mol. Its IUPAC name is 2-ethoxy-1-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone.

Molecular Properties

Compound Name2-ethoxy-1-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
PubChem CID70705130
Molecular FormulaC15H23N3O2S
Molecular Weight309.44 g/mol
Exact Mass309.15
IUPAC Name2-ethoxy-1-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
SMILESCCOCC(=O)N1C[C@H]2CC[C@@H]1CN(Cc1cscn1)C2
InChIInChI=1S/C15H23N3O2S/c1-2-20-9-15(19)18-6-12-3-4-14(18)8-17(5-12)7-13-10-21-11-16-13/h10-12,14H,2-9H2,1H3/t12-,14+/m0/s1
InChIKeyQOUFUMJXJVIBRF-GXTWGEPZSA-N
XLogP1.60
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.44
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-1-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone?
The IUPAC name of 2-ethoxy-1-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone (CID 70705130) is 2-ethoxy-1-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone.
What is the SMILES notation for 2-ethoxy-1-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone?
The canonical SMILES for 2-ethoxy-1-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone is CCOCC(=O)N1C[C@H]2CC[C@@H]1CN(Cc1cscn1)C2.
What is the InChIKey of 2-ethoxy-1-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone?
The InChIKey is QOUFUMJXJVIBRF-GXTWGEPZSA-N. The full InChI is InChI=1S/C15H23N3O2S/c1-2-20-9-15(19)18-6-12-3-4-14(18)8-17(5-12)7-13-10-21-11-16-13/h10-12,14H,2-9H2,1H3/t12-,14+/m0/s1.
What are the key properties of 2-ethoxy-1-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone?
2-ethoxy-1-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone has a molecular weight of 309.44 g/mol, XLogP of 1.60, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-1-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone is sourced from PubChem (CID 70705130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).