1-[5-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]thiophen-2-yl]ethanone

C20H23N3O2S — CID 72930522

IUPAC1-[5-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]thiophen-2-yl]ethanone
SMILESCC(=O)c1ccc(C(=O)N2C[C@H]3CC[C@@H]2CN(Cc2ccccn2)C3)s1
InChIInChI=1S/C20H23N3O2S/c1-14(24)18-7-8-19(26-18)20(25)23-11-15-5-6-17(23)13-22(10-15)12-16-4-2-3-9-21-16/h2-4,7-9,15,17H,5-6,10-13H2,1H3/t15-,17+/m0/s1
InChIKeyQJYCDBKHHLAORN-DOTOQJQBSA-N
MW369.49 g/mol
LogP3.08
Rot. Bonds4

About 1-[5-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]thiophen-2-yl]ethanone

1-[5-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]thiophen-2-yl]ethanone (PubChem CID 72930522) has the molecular formula C20H23N3O2S and a molecular weight of 369.49 g/mol. Its IUPAC name is 1-[5-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]thiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]thiophen-2-yl]ethanone
PubChem CID72930522
Molecular FormulaC20H23N3O2S
Molecular Weight369.49 g/mol
Exact Mass369.15
IUPAC Name1-[5-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]thiophen-2-yl]ethanone
SMILESCC(=O)c1ccc(C(=O)N2C[C@H]3CC[C@@H]2CN(Cc2ccccn2)C3)s1
InChIInChI=1S/C20H23N3O2S/c1-14(24)18-7-8-19(26-18)20(25)23-11-15-5-6-17(23)13-22(10-15)12-16-4-2-3-9-21-16/h2-4,7-9,15,17H,5-6,10-13H2,1H3/t15-,17+/m0/s1
InChIKeyQJYCDBKHHLAORN-DOTOQJQBSA-N
XLogP3.08
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3,5-difluorophenyl)-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 72931454
(1S,5R)-N-methyl-N-phenyl-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
CID 72877398
(5-methoxyfuran-2-yl)-[(1R,5S)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 164643386
1-methyl-5-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyrimidine-2,4-dione
CID 70768795
6-[(1R,5S)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 164639122
[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-[2-(1H-1,2,4-triazol-5-yl)phenyl]methanone
CID 72842508
[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
CID 70758419
3-(2-methoxyphenyl)-1-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
CID 70784653
(1S,5R)-N-(3-methoxyphenyl)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
CID 72841840
(3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl)-(2-ethyl-4-pyridinyl)methanone
CID 156604011
[(1S,5R)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(5-methylthiophen-2-yl)methanone
CID 72877227
2-ethyl-4-[[(1R,5S)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-1,3-thiazole
CID 164631173

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]thiophen-2-yl]ethanone?
The IUPAC name of 1-[5-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]thiophen-2-yl]ethanone (CID 72930522) is 1-[5-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]thiophen-2-yl]ethanone.
What is the SMILES notation for 1-[5-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]thiophen-2-yl]ethanone?
The canonical SMILES for 1-[5-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]thiophen-2-yl]ethanone is CC(=O)c1ccc(C(=O)N2C[C@H]3CC[C@@H]2CN(Cc2ccccn2)C3)s1.
What is the InChIKey of 1-[5-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]thiophen-2-yl]ethanone?
The InChIKey is QJYCDBKHHLAORN-DOTOQJQBSA-N. The full InChI is InChI=1S/C20H23N3O2S/c1-14(24)18-7-8-19(26-18)20(25)23-11-15-5-6-17(23)13-22(10-15)12-16-4-2-3-9-21-16/h2-4,7-9,15,17H,5-6,10-13H2,1H3/t15-,17+/m0/s1.
What are the key properties of 1-[5-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]thiophen-2-yl]ethanone?
1-[5-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]thiophen-2-yl]ethanone has a molecular weight of 369.49 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]thiophen-2-yl]ethanone is sourced from PubChem (CID 72930522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).