(1R,5S)-6-(2-methoxyethyl)-3-[2-(4-methylsulfanylphenyl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

C19H26N2O3S — CID 133111774

IUPAC(1R,5S)-6-(2-methoxyethyl)-3-[2-(4-methylsulfanylphenyl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCOCCN1C(=O)[C@@H]2CC[C@H]1CN(C(=O)Cc1ccc(SC)cc1)C2
InChIInChI=1S/C19H26N2O3S/c1-24-10-9-21-16-6-5-15(19(21)23)12-20(13-16)18(22)11-14-3-7-17(25-2)8-4-14/h3-4,7-8,15-16H,5-6,9-13H2,1-2H3/t15-,16+/m1/s1
InChIKeyKJTCOYGPVLBIKS-CVEARBPZSA-N
MW362.50 g/mol
LogP2.05
Rot. Bonds6

About (1R,5S)-6-(2-methoxyethyl)-3-[2-(4-methylsulfanylphenyl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

(1R,5S)-6-(2-methoxyethyl)-3-[2-(4-methylsulfanylphenyl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one (PubChem CID 133111774) has the molecular formula C19H26N2O3S and a molecular weight of 362.50 g/mol. Its IUPAC name is (1R,5S)-6-(2-methoxyethyl)-3-[2-(4-methylsulfanylphenyl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one.

Molecular Properties

Compound Name(1R,5S)-6-(2-methoxyethyl)-3-[2-(4-methylsulfanylphenyl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
PubChem CID133111774
Molecular FormulaC19H26N2O3S
Molecular Weight362.50 g/mol
Exact Mass362.17
IUPAC Name(1R,5S)-6-(2-methoxyethyl)-3-[2-(4-methylsulfanylphenyl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCOCCN1C(=O)[C@@H]2CC[C@H]1CN(C(=O)Cc1ccc(SC)cc1)C2
InChIInChI=1S/C19H26N2O3S/c1-24-10-9-21-16-6-5-15(19(21)23)12-20(13-16)18(22)11-14-3-7-17(25-2)8-4-14/h3-4,7-8,15-16H,5-6,9-13H2,1-2H3/t15-,16+/m1/s1
InChIKeyKJTCOYGPVLBIKS-CVEARBPZSA-N
XLogP2.05
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.50
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,5S)-6-(2-methoxyethyl)-3-(2-pyridin-4-ylsulfanylacetyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133111863
(1S,5R)-6-(2-methoxyethyl)-3-[2-(2-methylphenyl)sulfanylacetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70746922
5-[(1S,5R)-6-(2-methoxyethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]thiophene-2-carboxylic acid
CID 74245789
(1S,5R)-3-[2-(3-chloro-4-fluorophenoxy)acetyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70743601
(1S,5R)-6-(2-methoxyethyl)-3-(2-pyridin-4-ylpyrimidine-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 74231868
(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)-6-(2-methoxyethyl)-3-(5-methyl-1H-imidazole-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133134120
(1S,5R)-6-(2-methoxyethyl)-3-(2-methoxypyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70781896
(1S,5R)-6-methyl-3-(2-pyridin-4-ylacetyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70726414
3-(3-fluoro-8-methylimidazo[1,2-a]pyridine-2-carbonyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 156607240
(1R,5S)-N-(3-cyanophenyl)-6-(2-methoxyethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 133125198
(1S,5R)-3-(5-cyclopropyl-1H-pyrazole-3-carbonyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 74230137

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-6-(2-methoxyethyl)-3-[2-(4-methylsulfanylphenyl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one?
The IUPAC name of (1R,5S)-6-(2-methoxyethyl)-3-[2-(4-methylsulfanylphenyl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one (CID 133111774) is (1R,5S)-6-(2-methoxyethyl)-3-[2-(4-methylsulfanylphenyl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one.
What is the SMILES notation for (1R,5S)-6-(2-methoxyethyl)-3-[2-(4-methylsulfanylphenyl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one?
The canonical SMILES for (1R,5S)-6-(2-methoxyethyl)-3-[2-(4-methylsulfanylphenyl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one is COCCN1C(=O)[C@@H]2CC[C@H]1CN(C(=O)Cc1ccc(SC)cc1)C2.
What is the InChIKey of (1R,5S)-6-(2-methoxyethyl)-3-[2-(4-methylsulfanylphenyl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one?
The InChIKey is KJTCOYGPVLBIKS-CVEARBPZSA-N. The full InChI is InChI=1S/C19H26N2O3S/c1-24-10-9-21-16-6-5-15(19(21)23)12-20(13-16)18(22)11-14-3-7-17(25-2)8-4-14/h3-4,7-8,15-16H,5-6,9-13H2,1-2H3/t15-,16+/m1/s1.
What are the key properties of (1R,5S)-6-(2-methoxyethyl)-3-[2-(4-methylsulfanylphenyl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one?
(1R,5S)-6-(2-methoxyethyl)-3-[2-(4-methylsulfanylphenyl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one has a molecular weight of 362.50 g/mol, XLogP of 2.05, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-6-(2-methoxyethyl)-3-[2-(4-methylsulfanylphenyl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one is sourced from PubChem (CID 133111774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).