1-[(1S,5R)-6-(5-ethylthiophene-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone

C16H22N2O2S — CID 72903507

IUPAC1-[(1S,5R)-6-(5-ethylthiophene-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
SMILESCCc1cc(C(=O)N2C[C@H]3CC[C@@H]2CN(C(C)=O)C3)cs1
InChIInChI=1S/C16H22N2O2S/c1-3-15-6-13(10-21-15)16(20)18-8-12-4-5-14(18)9-17(7-12)11(2)19/h6,10,12,14H,3-5,7-9H2,1-2H3/t12-,14+/m0/s1
InChIKeyQMGCYTDMEVSLER-GXTWGEPZSA-N
MW306.43 g/mol
LogP2.39
Rot. Bonds2

About 1-[(1S,5R)-6-(5-ethylthiophene-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone

1-[(1S,5R)-6-(5-ethylthiophene-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone (PubChem CID 72903507) has the molecular formula C16H22N2O2S and a molecular weight of 306.43 g/mol. Its IUPAC name is 1-[(1S,5R)-6-(5-ethylthiophene-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone.

Molecular Properties

Compound Name1-[(1S,5R)-6-(5-ethylthiophene-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
PubChem CID72903507
Molecular FormulaC16H22N2O2S
Molecular Weight306.43 g/mol
Exact Mass306.14
IUPAC Name1-[(1S,5R)-6-(5-ethylthiophene-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
SMILESCCc1cc(C(=O)N2C[C@H]3CC[C@@H]2CN(C(C)=O)C3)cs1
InChIInChI=1S/C16H22N2O2S/c1-3-15-6-13(10-21-15)16(20)18-8-12-4-5-14(18)9-17(7-12)11(2)19/h6,10,12,14H,3-5,7-9H2,1-2H3/t12-,14+/m0/s1
InChIKeyQMGCYTDMEVSLER-GXTWGEPZSA-N
XLogP2.39
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5R)-6-(5-ethylthiophene-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone?
The IUPAC name of 1-[(1S,5R)-6-(5-ethylthiophene-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone (CID 72903507) is 1-[(1S,5R)-6-(5-ethylthiophene-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone.
What is the SMILES notation for 1-[(1S,5R)-6-(5-ethylthiophene-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone?
The canonical SMILES for 1-[(1S,5R)-6-(5-ethylthiophene-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone is CCc1cc(C(=O)N2C[C@H]3CC[C@@H]2CN(C(C)=O)C3)cs1.
What is the InChIKey of 1-[(1S,5R)-6-(5-ethylthiophene-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone?
The InChIKey is QMGCYTDMEVSLER-GXTWGEPZSA-N. The full InChI is InChI=1S/C16H22N2O2S/c1-3-15-6-13(10-21-15)16(20)18-8-12-4-5-14(18)9-17(7-12)11(2)19/h6,10,12,14H,3-5,7-9H2,1-2H3/t12-,14+/m0/s1.
What are the key properties of 1-[(1S,5R)-6-(5-ethylthiophene-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone?
1-[(1S,5R)-6-(5-ethylthiophene-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone has a molecular weight of 306.43 g/mol, XLogP of 2.39, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5R)-6-(5-ethylthiophene-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone is sourced from PubChem (CID 72903507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).