1-(3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl)-2-(cyclopropylmethylsulfanyl)ethanone

C20H26N2O2S — CID 156606550

IUPAC1-(3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl)-2-(cyclopropylmethylsulfanyl)ethanone
SMILESO=C(c1ccccc1)N1CC2CCC(C1)N(C(=O)CSCC1CC1)C2
InChIInChI=1S/C20H26N2O2S/c23-19(14-25-13-15-6-7-15)22-11-16-8-9-18(22)12-21(10-16)20(24)17-4-2-1-3-5-17/h1-5,15-16,18H,6-14H2
InChIKeyCOWVGHOZPUJHAK-UHFFFAOYSA-N
MW358.51 g/mol
LogP2.89
Rot. Bonds5

About 1-(3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl)-2-(cyclopropylmethylsulfanyl)ethanone

1-(3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl)-2-(cyclopropylmethylsulfanyl)ethanone (PubChem CID 156606550) has the molecular formula C20H26N2O2S and a molecular weight of 358.51 g/mol. Its IUPAC name is 1-(3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl)-2-(cyclopropylmethylsulfanyl)ethanone.

Molecular Properties

Compound Name1-(3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl)-2-(cyclopropylmethylsulfanyl)ethanone
PubChem CID156606550
Molecular FormulaC20H26N2O2S
Molecular Weight358.51 g/mol
Exact Mass358.17
IUPAC Name1-(3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl)-2-(cyclopropylmethylsulfanyl)ethanone
SMILESO=C(c1ccccc1)N1CC2CCC(C1)N(C(=O)CSCC1CC1)C2
InChIInChI=1S/C20H26N2O2S/c23-19(14-25-13-15-6-7-15)22-11-16-8-9-18(22)12-21(10-16)20(24)17-4-2-1-3-5-17/h1-5,15-16,18H,6-14H2
InChIKeyCOWVGHOZPUJHAK-UHFFFAOYSA-N
XLogP2.89
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.51
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1R,5S)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-4-phenylbutan-1-one
CID 133134019
2-(cyclopropylmethylsulfanyl)-1-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
CID 72859268
(1S,5R)-3-benzoyl-N,N-diethyl-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
CID 72907891
2-phenoxy-1-[(1R,5S)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
CID 133115402
3-phenyl-1-[(1R,5S)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
CID 133118031
1-[(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one
CID 72845664
1-[2-oxo-2-[(1S,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl]pyridin-2-one
CID 72881920
3,3,3-trifluoro-1-[(1R,5S)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
CID 133129629
1-[3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-pyridin-3-ylethanone
CID 156603609
[(1R,5S)-6-(benzenesulfonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-phenylmethanone
CID 133126975
[(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(5-propylpyrazolidin-3-yl)methanone
CID 133126967
phenyl-[(1R,5R)-6-(2-propoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
CID 72925888

Frequently Asked Questions

What is the IUPAC name of 1-(3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl)-2-(cyclopropylmethylsulfanyl)ethanone?
The IUPAC name of 1-(3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl)-2-(cyclopropylmethylsulfanyl)ethanone (CID 156606550) is 1-(3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl)-2-(cyclopropylmethylsulfanyl)ethanone.
What is the SMILES notation for 1-(3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl)-2-(cyclopropylmethylsulfanyl)ethanone?
The canonical SMILES for 1-(3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl)-2-(cyclopropylmethylsulfanyl)ethanone is O=C(c1ccccc1)N1CC2CCC(C1)N(C(=O)CSCC1CC1)C2.
What is the InChIKey of 1-(3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl)-2-(cyclopropylmethylsulfanyl)ethanone?
The InChIKey is COWVGHOZPUJHAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O2S/c23-19(14-25-13-15-6-7-15)22-11-16-8-9-18(22)12-21(10-16)20(24)17-4-2-1-3-5-17/h1-5,15-16,18H,6-14H2.
What are the key properties of 1-(3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl)-2-(cyclopropylmethylsulfanyl)ethanone?
1-(3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl)-2-(cyclopropylmethylsulfanyl)ethanone has a molecular weight of 358.51 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl)-2-(cyclopropylmethylsulfanyl)ethanone is sourced from PubChem (CID 156606550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).