[(1R,5S)-6-(5-chlorothiophene-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-cyclobutylmethanone

C17H21ClN2O2S — CID 133125485

IUPAC[(1R,5S)-6-(5-chlorothiophene-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-cyclobutylmethanone
SMILESO=C(C1CCC1)N1C[C@H]2CC[C@@H](C1)N(C(=O)c1ccc(Cl)s1)C2
InChIInChI=1S/C17H21ClN2O2S/c18-15-7-6-14(23-15)17(22)20-9-11-4-5-13(20)10-19(8-11)16(21)12-2-1-3-12/h6-7,11-13H,1-5,8-10H2/t11-,13+/m1/s1
InChIKeyHSQMAOJSARDUJJ-YPMHNXCESA-N
MW352.89 g/mol
LogP3.26
Rot. Bonds2

About [(1R,5S)-6-(5-chlorothiophene-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-cyclobutylmethanone

[(1R,5S)-6-(5-chlorothiophene-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-cyclobutylmethanone (PubChem CID 133125485) has the molecular formula C17H21ClN2O2S and a molecular weight of 352.89 g/mol. Its IUPAC name is [(1R,5S)-6-(5-chlorothiophene-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-cyclobutylmethanone.

Molecular Properties

Compound Name[(1R,5S)-6-(5-chlorothiophene-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-cyclobutylmethanone
PubChem CID133125485
Molecular FormulaC17H21ClN2O2S
Molecular Weight352.89 g/mol
Exact Mass352.10
IUPAC Name[(1R,5S)-6-(5-chlorothiophene-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-cyclobutylmethanone
SMILESO=C(C1CCC1)N1C[C@H]2CC[C@@H](C1)N(C(=O)c1ccc(Cl)s1)C2
InChIInChI=1S/C17H21ClN2O2S/c18-15-7-6-14(23-15)17(22)20-9-11-4-5-13(20)10-19(8-11)16(21)12-2-1-3-12/h6-7,11-13H,1-5,8-10H2/t11-,13+/m1/s1
InChIKeyHSQMAOJSARDUJJ-YPMHNXCESA-N
XLogP3.26
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.89
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(1S,5R)-6-(3-chloro-5-fluorobenzoyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-cyclobutylmethanone
CID 72921312
cyclobutyl-[(1R,5S)-6-(3,5-dimethylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
CID 164639287
cyclobutyl-[(1S,5R)-6-(3-phenylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
CID 72859947
cyclobutyl-[(1S,5R)-6-(2-methoxypyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
CID 72871104
cyclobutyl-[(1S,5R)-6-[3-(difluoromethoxy)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
CID 72857687
1-[(1S,5R)-3-(cyclobutanecarbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-phenylprop-2-en-1-one
CID 91940475
[2-(chloromethyl)piperidin-1-yl]-(5-chlorothiophen-2-yl)methanone
CID 63395374
1-[(1S,5R)-3-(cyclobutanecarbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-pyridin-4-ylpropan-1-one
CID 72891368
(5-chlorothiophen-2-yl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone
CID 122272822
1-[(1R,5S)-3-(cyclobutanecarbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(3,5-difluorophenyl)ethanone
CID 133114974
(5-chlorothiophen-2-yl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106671594
1-[(1R,5S)-3-(cyclobutanecarbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-indol-1-ylethanone
CID 133127974

Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-6-(5-chlorothiophene-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-cyclobutylmethanone?
The IUPAC name of [(1R,5S)-6-(5-chlorothiophene-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-cyclobutylmethanone (CID 133125485) is [(1R,5S)-6-(5-chlorothiophene-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-cyclobutylmethanone.
What is the SMILES notation for [(1R,5S)-6-(5-chlorothiophene-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-cyclobutylmethanone?
The canonical SMILES for [(1R,5S)-6-(5-chlorothiophene-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-cyclobutylmethanone is O=C(C1CCC1)N1C[C@H]2CC[C@@H](C1)N(C(=O)c1ccc(Cl)s1)C2.
What is the InChIKey of [(1R,5S)-6-(5-chlorothiophene-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-cyclobutylmethanone?
The InChIKey is HSQMAOJSARDUJJ-YPMHNXCESA-N. The full InChI is InChI=1S/C17H21ClN2O2S/c18-15-7-6-14(23-15)17(22)20-9-11-4-5-13(20)10-19(8-11)16(21)12-2-1-3-12/h6-7,11-13H,1-5,8-10H2/t11-,13+/m1/s1.
What are the key properties of [(1R,5S)-6-(5-chlorothiophene-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-cyclobutylmethanone?
[(1R,5S)-6-(5-chlorothiophene-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-cyclobutylmethanone has a molecular weight of 352.89 g/mol, XLogP of 3.26, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S)-6-(5-chlorothiophene-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-cyclobutylmethanone is sourced from PubChem (CID 133125485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).