1-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-pyridin-2-ylsulfanylethanone

C15H21N3O3S2 — CID 70787705

IUPAC1-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-pyridin-2-ylsulfanylethanone
SMILESCS(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(C(=O)CSc1ccccn1)C2
InChIInChI=1S/C15H21N3O3S2/c1-23(20,21)17-8-12-5-6-13(10-17)18(9-12)15(19)11-22-14-4-2-3-7-16-14/h2-4,7,12-13H,5-6,8-11H2,1H3/t12-,13+/m0/s1
InChIKeyDEKVXKNEMAMRDK-QWHCGFSZSA-N
MW355.49 g/mol
LogP1.06
Rot. Bonds4

About 1-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-pyridin-2-ylsulfanylethanone

1-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-pyridin-2-ylsulfanylethanone (PubChem CID 70787705) has the molecular formula C15H21N3O3S2 and a molecular weight of 355.49 g/mol. Its IUPAC name is 1-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-pyridin-2-ylsulfanylethanone.

Molecular Properties

Compound Name1-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-pyridin-2-ylsulfanylethanone
PubChem CID70787705
Molecular FormulaC15H21N3O3S2
Molecular Weight355.49 g/mol
Exact Mass355.10
IUPAC Name1-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-pyridin-2-ylsulfanylethanone
SMILESCS(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(C(=O)CSc1ccccn1)C2
InChIInChI=1S/C15H21N3O3S2/c1-23(20,21)17-8-12-5-6-13(10-17)18(9-12)15(19)11-22-14-4-2-3-7-16-14/h2-4,7,12-13H,5-6,8-11H2,1H3/t12-,13+/m0/s1
InChIKeyDEKVXKNEMAMRDK-QWHCGFSZSA-N
XLogP1.06
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.49
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-pyridin-2-ylsulfanylethanone?
The IUPAC name of 1-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-pyridin-2-ylsulfanylethanone (CID 70787705) is 1-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-pyridin-2-ylsulfanylethanone.
What is the SMILES notation for 1-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-pyridin-2-ylsulfanylethanone?
The canonical SMILES for 1-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-pyridin-2-ylsulfanylethanone is CS(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(C(=O)CSc1ccccn1)C2.
What is the InChIKey of 1-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-pyridin-2-ylsulfanylethanone?
The InChIKey is DEKVXKNEMAMRDK-QWHCGFSZSA-N. The full InChI is InChI=1S/C15H21N3O3S2/c1-23(20,21)17-8-12-5-6-13(10-17)18(9-12)15(19)11-22-14-4-2-3-7-16-14/h2-4,7,12-13H,5-6,8-11H2,1H3/t12-,13+/m0/s1.
What are the key properties of 1-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-pyridin-2-ylsulfanylethanone?
1-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-pyridin-2-ylsulfanylethanone has a molecular weight of 355.49 g/mol, XLogP of 1.06, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-pyridin-2-ylsulfanylethanone is sourced from PubChem (CID 70787705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).