3-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)-5-thiophen-3-yl-1,2,4-oxadiazole

C14H18N4OS — CID 115314458

IUPAC3-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)-5-thiophen-3-yl-1,2,4-oxadiazole
SMILESc1cc(-c2nc(CN3CCC4CCC(C3)N4)no2)cs1
InChIInChI=1S/C14H18N4OS/c1-2-12-7-18(5-3-11(1)15-12)8-13-16-14(19-17-13)10-4-6-20-9-10/h4,6,9,11-12,15H,1-3,5,7-8H2
InChIKeyMBTUTEWWYYULJR-UHFFFAOYSA-N
MW290.39 g/mol
LogP2.12
Rot. Bonds3

About 3-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)-5-thiophen-3-yl-1,2,4-oxadiazole

3-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)-5-thiophen-3-yl-1,2,4-oxadiazole (PubChem CID 115314458) has the molecular formula C14H18N4OS and a molecular weight of 290.39 g/mol. Its IUPAC name is 3-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)-5-thiophen-3-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)-5-thiophen-3-yl-1,2,4-oxadiazole
PubChem CID115314458
Molecular FormulaC14H18N4OS
Molecular Weight290.39 g/mol
Exact Mass290.12
IUPAC Name3-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)-5-thiophen-3-yl-1,2,4-oxadiazole
SMILESc1cc(-c2nc(CN3CCC4CCC(C3)N4)no2)cs1
InChIInChI=1S/C14H18N4OS/c1-2-12-7-18(5-3-11(1)15-12)8-13-16-14(19-17-13)10-4-6-20-9-10/h4,6,9,11-12,15H,1-3,5,7-8H2
InChIKeyMBTUTEWWYYULJR-UHFFFAOYSA-N
XLogP2.12
TPSA54.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)-5-thiophen-3-yl-1,2,4-oxadiazole?
The IUPAC name of 3-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)-5-thiophen-3-yl-1,2,4-oxadiazole (CID 115314458) is 3-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)-5-thiophen-3-yl-1,2,4-oxadiazole.
What is the SMILES notation for 3-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)-5-thiophen-3-yl-1,2,4-oxadiazole?
The canonical SMILES for 3-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)-5-thiophen-3-yl-1,2,4-oxadiazole is c1cc(-c2nc(CN3CCC4CCC(C3)N4)no2)cs1.
What is the InChIKey of 3-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)-5-thiophen-3-yl-1,2,4-oxadiazole?
The InChIKey is MBTUTEWWYYULJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4OS/c1-2-12-7-18(5-3-11(1)15-12)8-13-16-14(19-17-13)10-4-6-20-9-10/h4,6,9,11-12,15H,1-3,5,7-8H2.
What are the key properties of 3-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)-5-thiophen-3-yl-1,2,4-oxadiazole?
3-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)-5-thiophen-3-yl-1,2,4-oxadiazole has a molecular weight of 290.39 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)-5-thiophen-3-yl-1,2,4-oxadiazole is sourced from PubChem (CID 115314458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).