thiophen-2-yl-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone

C14H16N4OS — CID 119101706

IUPACthiophen-2-yl-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
SMILESO=C(c1cccs1)N1C2CCC1CC(n1nccn1)C2
InChIInChI=1S/C14H16N4OS/c19-14(13-2-1-7-20-13)17-10-3-4-11(17)9-12(8-10)18-15-5-6-16-18/h1-2,5-7,10-12H,3-4,8-9H2
InChIKeyXWQONKRBXLSZOZ-UHFFFAOYSA-N
MW288.38 g/mol
LogP2.35
Rot. Bonds2

About thiophen-2-yl-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone

thiophen-2-yl-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone (PubChem CID 119101706) has the molecular formula C14H16N4OS and a molecular weight of 288.38 g/mol. Its IUPAC name is thiophen-2-yl-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone.

Molecular Properties

Compound Namethiophen-2-yl-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
PubChem CID119101706
Molecular FormulaC14H16N4OS
Molecular Weight288.38 g/mol
Exact Mass288.10
IUPAC Namethiophen-2-yl-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
SMILESO=C(c1cccs1)N1C2CCC1CC(n1nccn1)C2
InChIInChI=1S/C14H16N4OS/c19-14(13-2-1-7-20-13)17-10-3-4-11(17)9-12(8-10)18-15-5-6-16-18/h1-2,5-7,10-12H,3-4,8-9H2
InChIKeyXWQONKRBXLSZOZ-UHFFFAOYSA-N
XLogP2.35
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.38
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of thiophen-2-yl-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The IUPAC name of thiophen-2-yl-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone (CID 119101706) is thiophen-2-yl-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone.
What is the SMILES notation for thiophen-2-yl-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The canonical SMILES for thiophen-2-yl-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone is O=C(c1cccs1)N1C2CCC1CC(n1nccn1)C2.
What is the InChIKey of thiophen-2-yl-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The InChIKey is XWQONKRBXLSZOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4OS/c19-14(13-2-1-7-20-13)17-10-3-4-11(17)9-12(8-10)18-15-5-6-16-18/h1-2,5-7,10-12H,3-4,8-9H2.
What are the key properties of thiophen-2-yl-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone?
thiophen-2-yl-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone has a molecular weight of 288.38 g/mol, XLogP of 2.35, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for thiophen-2-yl-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone is sourced from PubChem (CID 119101706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).