(1R,5S)-3-[(5-acetylthiophen-3-yl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

C17H24N2O3S — CID 133123485

IUPAC(1R,5S)-3-[(5-acetylthiophen-3-yl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCOCCN1C(=O)[C@@H]2CC[C@H]1CN(Cc1csc(C(C)=O)c1)C2
InChIInChI=1S/C17H24N2O3S/c1-12(20)16-7-13(11-23-16)8-18-9-14-3-4-15(10-18)19(17(14)21)5-6-22-2/h7,11,14-15H,3-6,8-10H2,1-2H3/t14-,15+/m1/s1
InChIKeyYAFJWTVSMVOZGJ-CABCVRRESA-N
MW336.46 g/mol
LogP2.02
Rot. Bonds6

About (1R,5S)-3-[(5-acetylthiophen-3-yl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

(1R,5S)-3-[(5-acetylthiophen-3-yl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one (PubChem CID 133123485) has the molecular formula C17H24N2O3S and a molecular weight of 336.46 g/mol. Its IUPAC name is (1R,5S)-3-[(5-acetylthiophen-3-yl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one.

Molecular Properties

Compound Name(1R,5S)-3-[(5-acetylthiophen-3-yl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
PubChem CID133123485
Molecular FormulaC17H24N2O3S
Molecular Weight336.46 g/mol
Exact Mass336.15
IUPAC Name(1R,5S)-3-[(5-acetylthiophen-3-yl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCOCCN1C(=O)[C@@H]2CC[C@H]1CN(Cc1csc(C(C)=O)c1)C2
InChIInChI=1S/C17H24N2O3S/c1-12(20)16-7-13(11-23-16)8-18-9-14-3-4-15(10-18)19(17(14)21)5-6-22-2/h7,11,14-15H,3-6,8-10H2,1-2H3/t14-,15+/m1/s1
InChIKeyYAFJWTVSMVOZGJ-CABCVRRESA-N
XLogP2.02
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1S,5R)-6-propyl-3-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 135096049
(1S,5R)-6-(2-methoxyethyl)-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70774839
1-[4-[[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]methyl]thiophen-2-yl]ethanone
CID 74231000
5-[(1S,5R)-6-(2-methoxyethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]thiophene-2-carboxylic acid
CID 74245789
1-[4-[[(3R)-3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methyl]thiophen-2-yl]ethanone
CID 124753151
(1S,5R)-6-(2-methoxyethyl)-3-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 74232082
(1R,5S)-3-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133137605
1-[4-[[4-(1,2,4-triazol-4-yl)piperidin-1-yl]methyl]thiophen-2-yl]ethanone
CID 91837531
(1S,5R)-3-(5-cyclopropyl-1H-pyrazole-3-carbonyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 74230137
(1R,5S)-6-(2-methoxyethyl)-3-[2-(4-methylsulfanylphenyl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133111774
(1S,5R)-3-(3,5-dimethyl-1-benzofuran-2-carbonyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 74250417
(1R,5S)-6-(2-methoxyethyl)-3-(5-propan-2-yl-1,2-oxazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133118139

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-[(5-acetylthiophen-3-yl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The IUPAC name of (1R,5S)-3-[(5-acetylthiophen-3-yl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one (CID 133123485) is (1R,5S)-3-[(5-acetylthiophen-3-yl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one.
What is the SMILES notation for (1R,5S)-3-[(5-acetylthiophen-3-yl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The canonical SMILES for (1R,5S)-3-[(5-acetylthiophen-3-yl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one is COCCN1C(=O)[C@@H]2CC[C@H]1CN(Cc1csc(C(C)=O)c1)C2.
What is the InChIKey of (1R,5S)-3-[(5-acetylthiophen-3-yl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The InChIKey is YAFJWTVSMVOZGJ-CABCVRRESA-N. The full InChI is InChI=1S/C17H24N2O3S/c1-12(20)16-7-13(11-23-16)8-18-9-14-3-4-15(10-18)19(17(14)21)5-6-22-2/h7,11,14-15H,3-6,8-10H2,1-2H3/t14-,15+/m1/s1.
What are the key properties of (1R,5S)-3-[(5-acetylthiophen-3-yl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
(1R,5S)-3-[(5-acetylthiophen-3-yl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one has a molecular weight of 336.46 g/mol, XLogP of 2.02, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-[(5-acetylthiophen-3-yl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one is sourced from PubChem (CID 133123485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).