[(1R,5S)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(1,1-dioxothian-4-yl)methanone

C20H28N2O3S — CID 155555865

IUPAC[(1R,5S)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(1,1-dioxothian-4-yl)methanone
SMILESO=C(C1CCS(=O)(=O)CC1)N1C[C@@H]2CC[C@H]1CN(Cc1ccccc1)C2
InChIInChI=1S/C20H28N2O3S/c23-20(18-8-10-26(24,25)11-9-18)22-14-17-6-7-19(22)15-21(13-17)12-16-4-2-1-3-5-16/h1-5,17-19H,6-15H2/t17-,19+/m1/s1
InChIKeyWGXOMEPSWZCKQP-MJGOQNOKSA-N
MW376.52 g/mol
LogP1.93
Rot. Bonds3

About [(1R,5S)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(1,1-dioxothian-4-yl)methanone

[(1R,5S)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(1,1-dioxothian-4-yl)methanone (PubChem CID 155555865) has the molecular formula C20H28N2O3S and a molecular weight of 376.52 g/mol. Its IUPAC name is [(1R,5S)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(1,1-dioxothian-4-yl)methanone.

Molecular Properties

Compound Name[(1R,5S)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(1,1-dioxothian-4-yl)methanone
PubChem CID155555865
Molecular FormulaC20H28N2O3S
Molecular Weight376.52 g/mol
Exact Mass376.18
IUPAC Name[(1R,5S)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(1,1-dioxothian-4-yl)methanone
SMILESO=C(C1CCS(=O)(=O)CC1)N1C[C@@H]2CC[C@H]1CN(Cc1ccccc1)C2
InChIInChI=1S/C20H28N2O3S/c23-20(18-8-10-26(24,25)11-9-18)22-14-17-6-7-19(22)15-21(13-17)12-16-4-2-1-3-5-16/h1-5,17-19H,6-15H2/t17-,19+/m1/s1
InChIKeyWGXOMEPSWZCKQP-MJGOQNOKSA-N
XLogP1.93
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.52
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(1,1-dioxothian-4-yl)methanone?
The IUPAC name of [(1R,5S)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(1,1-dioxothian-4-yl)methanone (CID 155555865) is [(1R,5S)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(1,1-dioxothian-4-yl)methanone.
What is the SMILES notation for [(1R,5S)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(1,1-dioxothian-4-yl)methanone?
The canonical SMILES for [(1R,5S)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(1,1-dioxothian-4-yl)methanone is O=C(C1CCS(=O)(=O)CC1)N1C[C@@H]2CC[C@H]1CN(Cc1ccccc1)C2.
What is the InChIKey of [(1R,5S)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(1,1-dioxothian-4-yl)methanone?
The InChIKey is WGXOMEPSWZCKQP-MJGOQNOKSA-N. The full InChI is InChI=1S/C20H28N2O3S/c23-20(18-8-10-26(24,25)11-9-18)22-14-17-6-7-19(22)15-21(13-17)12-16-4-2-1-3-5-16/h1-5,17-19H,6-15H2/t17-,19+/m1/s1.
What are the key properties of [(1R,5S)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(1,1-dioxothian-4-yl)methanone?
[(1R,5S)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(1,1-dioxothian-4-yl)methanone has a molecular weight of 376.52 g/mol, XLogP of 1.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(1,1-dioxothian-4-yl)methanone is sourced from PubChem (CID 155555865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).