2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-dibenzofuran-3-yl-1,3,4-thiadiazole

C21H20N4OS — CID 10215816

IUPAC2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-dibenzofuran-3-yl-1,3,4-thiadiazole
SMILESc1ccc2c(c1)oc1cc(-c3nnc(N4CCN5CCC4CC5)s3)ccc12
InChIInChI=1S/C21H20N4OS/c1-2-4-18-16(3-1)17-6-5-14(13-19(17)26-18)20-22-23-21(27-20)25-12-11-24-9-7-15(25)8-10-24/h1-6,13,15H,7-12H2
InChIKeyJXTUOLHPVILQRJ-UHFFFAOYSA-N
MW376.49 g/mol
LogP4.39
Rot. Bonds2

About 2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-dibenzofuran-3-yl-1,3,4-thiadiazole

2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-dibenzofuran-3-yl-1,3,4-thiadiazole (PubChem CID 10215816) has the molecular formula C21H20N4OS and a molecular weight of 376.49 g/mol. Its IUPAC name is 2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-dibenzofuran-3-yl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-dibenzofuran-3-yl-1,3,4-thiadiazole
PubChem CID10215816
Molecular FormulaC21H20N4OS
Molecular Weight376.49 g/mol
Exact Mass376.14
IUPAC Name2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-dibenzofuran-3-yl-1,3,4-thiadiazole
SMILESc1ccc2c(c1)oc1cc(-c3nnc(N4CCN5CCC4CC5)s3)ccc12
InChIInChI=1S/C21H20N4OS/c1-2-4-18-16(3-1)17-6-5-14(13-19(17)26-18)20-22-23-21(27-20)25-12-11-24-9-7-15(25)8-10-24/h1-6,13,15H,7-12H2
InChIKeyJXTUOLHPVILQRJ-UHFFFAOYSA-N
XLogP4.39
TPSA45.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-dibenzofuran-3-yl-1,3,4-thiadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-phenyl-5-(7-pyren-2-yldibenzofuran-3-yl)-1,3,4-thiadiazole
CID 90362601
3-[4-[4-(4-methylphenyl)phenyl]phenyl]dibenzofuran
CID 67964733
2-dibenzofuran-3-yl-4-(4-phenylphenyl)-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 138729899
2-dibenzofuran-3-yl-4-phenyl-6-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3,5-triazine
CID 138729900
3-(2-fluorophenyl)dibenzofuran
CID 176831249
2-(7-dibenzofuran-3-yldibenzofuran-3-yl)-4,6-diphenyl-1,3,5-triazine
CID 147277372
1-(4-dibenzofuran-3-ylphenyl)pyrazole
CID 140714857
3-(3-triphenylen-2-ylphenyl)dibenzofuran
CID 118231138
3-naphthalen-2-yldibenzofuran
CID 68932481
2-(10-dibenzofuran-3-ylanthracen-9-yl)dibenzofuran
CID 135208637
2-(7'-dibenzofuran-3-ylspiro[adamantane-2,9'-fluorene]-2'-yl)-4,6-diphenyl-1,3,5-triazine
CID 168803617
3-[4-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]dibenzofuran
CID 146350651

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-dibenzofuran-3-yl-1,3,4-thiadiazole?
The IUPAC name of 2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-dibenzofuran-3-yl-1,3,4-thiadiazole (CID 10215816) is 2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-dibenzofuran-3-yl-1,3,4-thiadiazole.
What is the SMILES notation for 2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-dibenzofuran-3-yl-1,3,4-thiadiazole?
The canonical SMILES for 2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-dibenzofuran-3-yl-1,3,4-thiadiazole is c1ccc2c(c1)oc1cc(-c3nnc(N4CCN5CCC4CC5)s3)ccc12.
What is the InChIKey of 2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-dibenzofuran-3-yl-1,3,4-thiadiazole?
The InChIKey is JXTUOLHPVILQRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4OS/c1-2-4-18-16(3-1)17-6-5-14(13-19(17)26-18)20-22-23-21(27-20)25-12-11-24-9-7-15(25)8-10-24/h1-6,13,15H,7-12H2.
What are the key properties of 2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-dibenzofuran-3-yl-1,3,4-thiadiazole?
2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-dibenzofuran-3-yl-1,3,4-thiadiazole has a molecular weight of 376.49 g/mol, XLogP of 4.39, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-dibenzofuran-3-yl-1,3,4-thiadiazole is sourced from PubChem (CID 10215816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).