1-[(1S,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-thiophen-3-ylpropan-1-one

C20H23N3O2S — CID 72919898

IUPAC1-[(1S,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-thiophen-3-ylpropan-1-one
SMILESO=C(c1ccccn1)N1C[C@@H]2CC[C@H](C1)N(C(=O)CCc1ccsc1)C2
InChIInChI=1S/C20H23N3O2S/c24-19(7-5-15-8-10-26-14-15)23-12-16-4-6-17(23)13-22(11-16)20(25)18-3-1-2-9-21-18/h1-3,8-10,14,16-17H,4-7,11-13H2/t16-,17+/m0/s1
InChIKeyBJBXPZJODBQQKM-DLBZAZTESA-N
MW369.49 g/mol
LogP2.84
Rot. Bonds4

About 1-[(1S,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-thiophen-3-ylpropan-1-one

1-[(1S,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-thiophen-3-ylpropan-1-one (PubChem CID 72919898) has the molecular formula C20H23N3O2S and a molecular weight of 369.49 g/mol. Its IUPAC name is 1-[(1S,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-thiophen-3-ylpropan-1-one.

Molecular Properties

Compound Name1-[(1S,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-thiophen-3-ylpropan-1-one
PubChem CID72919898
Molecular FormulaC20H23N3O2S
Molecular Weight369.49 g/mol
Exact Mass369.15
IUPAC Name1-[(1S,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-thiophen-3-ylpropan-1-one
SMILESO=C(c1ccccn1)N1C[C@@H]2CC[C@H](C1)N(C(=O)CCc1ccsc1)C2
InChIInChI=1S/C20H23N3O2S/c24-19(7-5-15-8-10-26-14-15)23-12-16-4-6-17(23)13-22(11-16)20(25)18-3-1-2-9-21-18/h1-3,8-10,14,16-17H,4-7,11-13H2/t16-,17+/m0/s1
InChIKeyBJBXPZJODBQQKM-DLBZAZTESA-N
XLogP2.84
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-methoxyethoxy)-1-[(1R,5S)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
CID 133138754
3-(2-methylimidazol-1-yl)-1-[(1S,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
CID 72852355
(1S,5R)-N-benzyl-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
CID 72847915
1-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-thiophen-2-ylpropan-1-one
CID 72865362
[(1S,5R)-6-[2-(methylamino)-1,3-thiazole-4-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-2-ylmethanone
CID 72892379
3-phenyl-1-[(1R,5S)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
CID 133118031
[(1S,5R)-6-(5-propyl-1H-pyrazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-2-ylmethanone
CID 72893068
[(1S,5S)-6-(3-phenylmethoxypropyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-2-ylmethanone
CID 133132692
[(1R,5S)-6-(1-methylpyrazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-2-ylmethanone
CID 164642742
[(1S,5R)-6-(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-2-ylmethanone
CID 72852290
N-benzyl-2-[(1R,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide
CID 72891370
1-[(1R,5S)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-4-phenylbutan-1-one
CID 133134019

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-thiophen-3-ylpropan-1-one?
The IUPAC name of 1-[(1S,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-thiophen-3-ylpropan-1-one (CID 72919898) is 1-[(1S,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-thiophen-3-ylpropan-1-one.
What is the SMILES notation for 1-[(1S,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-thiophen-3-ylpropan-1-one?
The canonical SMILES for 1-[(1S,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-thiophen-3-ylpropan-1-one is O=C(c1ccccn1)N1C[C@@H]2CC[C@H](C1)N(C(=O)CCc1ccsc1)C2.
What is the InChIKey of 1-[(1S,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-thiophen-3-ylpropan-1-one?
The InChIKey is BJBXPZJODBQQKM-DLBZAZTESA-N. The full InChI is InChI=1S/C20H23N3O2S/c24-19(7-5-15-8-10-26-14-15)23-12-16-4-6-17(23)13-22(11-16)20(25)18-3-1-2-9-21-18/h1-3,8-10,14,16-17H,4-7,11-13H2/t16-,17+/m0/s1.
What are the key properties of 1-[(1S,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-thiophen-3-ylpropan-1-one?
1-[(1S,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-thiophen-3-ylpropan-1-one has a molecular weight of 369.49 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-thiophen-3-ylpropan-1-one is sourced from PubChem (CID 72919898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).