(1R,6S)-9-(2-thiophen-3-ylacetyl)-3,9-diazabicyclo[4.2.1]nonan-4-one

C13H16N2O2S — CID 133139082

IUPAC(1R,6S)-9-(2-thiophen-3-ylacetyl)-3,9-diazabicyclo[4.2.1]nonan-4-one
SMILESO=C1C[C@@H]2CC[C@H](CN1)N2C(=O)Cc1ccsc1
InChIInChI=1S/C13H16N2O2S/c16-12-6-10-1-2-11(7-14-12)15(10)13(17)5-9-3-4-18-8-9/h3-4,8,10-11H,1-2,5-7H2,(H,14,16)/t10-,11+/m0/s1
InChIKeyXFWJENBTNOPDCZ-WDEREUQCSA-N
MW264.35 g/mol
LogP1.17
Rot. Bonds2

About (1R,6S)-9-(2-thiophen-3-ylacetyl)-3,9-diazabicyclo[4.2.1]nonan-4-one

(1R,6S)-9-(2-thiophen-3-ylacetyl)-3,9-diazabicyclo[4.2.1]nonan-4-one (PubChem CID 133139082) has the molecular formula C13H16N2O2S and a molecular weight of 264.35 g/mol. Its IUPAC name is (1R,6S)-9-(2-thiophen-3-ylacetyl)-3,9-diazabicyclo[4.2.1]nonan-4-one.

Molecular Properties

Compound Name(1R,6S)-9-(2-thiophen-3-ylacetyl)-3,9-diazabicyclo[4.2.1]nonan-4-one
PubChem CID133139082
Molecular FormulaC13H16N2O2S
Molecular Weight264.35 g/mol
Exact Mass264.09
IUPAC Name(1R,6S)-9-(2-thiophen-3-ylacetyl)-3,9-diazabicyclo[4.2.1]nonan-4-one
SMILESO=C1C[C@@H]2CC[C@H](CN1)N2C(=O)Cc1ccsc1
InChIInChI=1S/C13H16N2O2S/c16-12-6-10-1-2-11(7-14-12)15(10)13(17)5-9-3-4-18-8-9/h3-4,8,10-11H,1-2,5-7H2,(H,14,16)/t10-,11+/m0/s1
InChIKeyXFWJENBTNOPDCZ-WDEREUQCSA-N
XLogP1.17
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,6S)-9-(2-thiophen-3-ylacetyl)-3,9-diazabicyclo[4.2.1]nonan-4-one?
The IUPAC name of (1R,6S)-9-(2-thiophen-3-ylacetyl)-3,9-diazabicyclo[4.2.1]nonan-4-one (CID 133139082) is (1R,6S)-9-(2-thiophen-3-ylacetyl)-3,9-diazabicyclo[4.2.1]nonan-4-one.
What is the SMILES notation for (1R,6S)-9-(2-thiophen-3-ylacetyl)-3,9-diazabicyclo[4.2.1]nonan-4-one?
The canonical SMILES for (1R,6S)-9-(2-thiophen-3-ylacetyl)-3,9-diazabicyclo[4.2.1]nonan-4-one is O=C1C[C@@H]2CC[C@H](CN1)N2C(=O)Cc1ccsc1.
What is the InChIKey of (1R,6S)-9-(2-thiophen-3-ylacetyl)-3,9-diazabicyclo[4.2.1]nonan-4-one?
The InChIKey is XFWJENBTNOPDCZ-WDEREUQCSA-N. The full InChI is InChI=1S/C13H16N2O2S/c16-12-6-10-1-2-11(7-14-12)15(10)13(17)5-9-3-4-18-8-9/h3-4,8,10-11H,1-2,5-7H2,(H,14,16)/t10-,11+/m0/s1.
What are the key properties of (1R,6S)-9-(2-thiophen-3-ylacetyl)-3,9-diazabicyclo[4.2.1]nonan-4-one?
(1R,6S)-9-(2-thiophen-3-ylacetyl)-3,9-diazabicyclo[4.2.1]nonan-4-one has a molecular weight of 264.35 g/mol, XLogP of 1.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S)-9-(2-thiophen-3-ylacetyl)-3,9-diazabicyclo[4.2.1]nonan-4-one is sourced from PubChem (CID 133139082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).