(1S,5R)-6-(pyridin-2-ylmethyl)-3-thiophen-2-ylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-7-one

C17H19N3O3S2 — CID 72845325

IUPAC(1S,5R)-6-(pyridin-2-ylmethyl)-3-thiophen-2-ylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESO=C1[C@H]2CC[C@H](CN(S(=O)(=O)c3cccs3)C2)N1Cc1ccccn1
InChIInChI=1S/C17H19N3O3S2/c21-17-13-6-7-15(20(17)11-14-4-1-2-8-18-14)12-19(10-13)25(22,23)16-5-3-9-24-16/h1-5,8-9,13,15H,6-7,10-12H2/t13-,15+/m0/s1
InChIKeyNYXYMLHFFUZLOB-DZGCQCFKSA-N
MW377.49 g/mol
LogP1.95
Rot. Bonds4

About (1S,5R)-6-(pyridin-2-ylmethyl)-3-thiophen-2-ylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-7-one

(1S,5R)-6-(pyridin-2-ylmethyl)-3-thiophen-2-ylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-7-one (PubChem CID 72845325) has the molecular formula C17H19N3O3S2 and a molecular weight of 377.49 g/mol. Its IUPAC name is (1S,5R)-6-(pyridin-2-ylmethyl)-3-thiophen-2-ylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-7-one.

Molecular Properties

Compound Name(1S,5R)-6-(pyridin-2-ylmethyl)-3-thiophen-2-ylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-7-one
PubChem CID72845325
Molecular FormulaC17H19N3O3S2
Molecular Weight377.49 g/mol
Exact Mass377.09
IUPAC Name(1S,5R)-6-(pyridin-2-ylmethyl)-3-thiophen-2-ylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESO=C1[C@H]2CC[C@H](CN(S(=O)(=O)c3cccs3)C2)N1Cc1ccccn1
InChIInChI=1S/C17H19N3O3S2/c21-17-13-6-7-15(20(17)11-14-4-1-2-8-18-14)12-19(10-13)25(22,23)16-5-3-9-24-16/h1-5,8-9,13,15H,6-7,10-12H2/t13-,15+/m0/s1
InChIKeyNYXYMLHFFUZLOB-DZGCQCFKSA-N
XLogP1.95
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-(pyridin-2-ylmethyl)-3-thiophen-2-ylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 156606155
(1S,5R)-3-[(3-methylthiophen-2-yl)methyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70704265
2-[[2-[(3S)-1-thiophen-2-ylsulfonylpiperidin-3-yl]imidazol-1-yl]methyl]pyridine
CID 97277241
1-(pyridin-2-ylmethyl)-3-(4-thiophen-2-ylsulfonylpiperazin-1-yl)pyrrolidin-2-one
CID 91925942
(1R,5S)-6-(pyridin-2-ylmethyl)-3-(2,2,3,3-tetramethylcyclopropanecarbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133127552
(1R,5S)-3-[(5-ethyl-2-pyridinyl)methyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133119338
(1S,5R)-3-(2-methoxypyridine-4-carbonyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 72858115
(1S,5R)-3-[3-(4-fluorophenyl)prop-2-enyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 91939944
(1R,5S)-3-(5-chlorothiophene-2-carbonyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 164636275
N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 55857840
(1R,5S)-3-(5-methylpyrazine-2-carbonyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133129538
3-(1-thiophen-2-ylsulfonylazetidin-3-yl)-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 121188121

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-6-(pyridin-2-ylmethyl)-3-thiophen-2-ylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-7-one?
The IUPAC name of (1S,5R)-6-(pyridin-2-ylmethyl)-3-thiophen-2-ylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-7-one (CID 72845325) is (1S,5R)-6-(pyridin-2-ylmethyl)-3-thiophen-2-ylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-7-one.
What is the SMILES notation for (1S,5R)-6-(pyridin-2-ylmethyl)-3-thiophen-2-ylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-7-one?
The canonical SMILES for (1S,5R)-6-(pyridin-2-ylmethyl)-3-thiophen-2-ylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-7-one is O=C1[C@H]2CC[C@H](CN(S(=O)(=O)c3cccs3)C2)N1Cc1ccccn1.
What is the InChIKey of (1S,5R)-6-(pyridin-2-ylmethyl)-3-thiophen-2-ylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-7-one?
The InChIKey is NYXYMLHFFUZLOB-DZGCQCFKSA-N. The full InChI is InChI=1S/C17H19N3O3S2/c21-17-13-6-7-15(20(17)11-14-4-1-2-8-18-14)12-19(10-13)25(22,23)16-5-3-9-24-16/h1-5,8-9,13,15H,6-7,10-12H2/t13-,15+/m0/s1.
What are the key properties of (1S,5R)-6-(pyridin-2-ylmethyl)-3-thiophen-2-ylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-7-one?
(1S,5R)-6-(pyridin-2-ylmethyl)-3-thiophen-2-ylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-7-one has a molecular weight of 377.49 g/mol, XLogP of 1.95, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-6-(pyridin-2-ylmethyl)-3-thiophen-2-ylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-7-one is sourced from PubChem (CID 72845325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).