5-[[3-[(5-bromo-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole

C17H22BrN5O — CID 172901736

IUPAC5-[[3-[(5-bromo-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole
SMILESCC(C)c1noc(CN2C3CC2CN(Cc2ccc(Br)cn2)C3)n1
InChIInChI=1S/C17H22BrN5O/c1-11(2)17-20-16(24-21-17)10-23-14-5-15(23)9-22(8-14)7-13-4-3-12(18)6-19-13/h3-4,6,11,14-15H,5,7-10H2,1-2H3
InChIKeyNOSVKKBBDZIXKP-UHFFFAOYSA-N
MW392.30 g/mol
LogP2.81
Rot. Bonds5

About 5-[[3-[(5-bromo-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole

5-[[3-[(5-bromo-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole (PubChem CID 172901736) has the molecular formula C17H22BrN5O and a molecular weight of 392.30 g/mol. Its IUPAC name is 5-[[3-[(5-bromo-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[[3-[(5-bromo-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole
PubChem CID172901736
Molecular FormulaC17H22BrN5O
Molecular Weight392.30 g/mol
Exact Mass391.10
IUPAC Name5-[[3-[(5-bromo-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole
SMILESCC(C)c1noc(CN2C3CC2CN(Cc2ccc(Br)cn2)C3)n1
InChIInChI=1S/C17H22BrN5O/c1-11(2)17-20-16(24-21-17)10-23-14-5-15(23)9-22(8-14)7-13-4-3-12(18)6-19-13/h3-4,6,11,14-15H,5,7-10H2,1-2H3
InChIKeyNOSVKKBBDZIXKP-UHFFFAOYSA-N
XLogP2.81
TPSA58.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.30
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-[[3-[(5-bromo-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole 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

3-propan-2-yl-5-[[5-(pyridin-2-ylmethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-1,2,4-oxadiazole
CID 175649115
3-[(5-bromo-2-pyridinyl)methyl]-6-(4,6-dimethoxy-1,3,5-triazin-2-yl)-3,6-diazabicyclo[3.1.1]heptane
CID 172901842
5-bromo-N-methyl-N-[1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl]pyrimidin-2-amine
CID 171328359
3-methyl-5-[[3-[(6-methyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-1,2,4-oxadiazole
CID 172902564
5-[(3-methylidene-8-azabicyclo[3.2.1]octan-8-yl)methyl]-3-propan-2-yl-1,2,4-oxadiazole
CID 139022855
2-(bromomethyl)-4-[(5-bromo-2-pyridinyl)methyl]-6-methylmorpholine
CID 102936799
[(3R,4R)-4-phenyl-1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-3-yl]methanamine;hydrochloride
CID 120758554
5-bromo-2-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]pyridine
CID 113234614
2-(azetidin-1-ylmethyl)-5-bromopyridine
CID 105484340
5-[[5-(5-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole
CID 126933959
5-[[4-(3-bromophenyl)piperazin-1-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole
CID 165432503
5-[[5-(4-bromophenyl)tetrazol-2-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole
CID 46528837

Frequently Asked Questions

What is the IUPAC name of 5-[[3-[(5-bromo-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole?
The IUPAC name of 5-[[3-[(5-bromo-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole (CID 172901736) is 5-[[3-[(5-bromo-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[[3-[(5-bromo-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole?
The canonical SMILES for 5-[[3-[(5-bromo-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole is CC(C)c1noc(CN2C3CC2CN(Cc2ccc(Br)cn2)C3)n1.
What is the InChIKey of 5-[[3-[(5-bromo-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole?
The InChIKey is NOSVKKBBDZIXKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrN5O/c1-11(2)17-20-16(24-21-17)10-23-14-5-15(23)9-22(8-14)7-13-4-3-12(18)6-19-13/h3-4,6,11,14-15H,5,7-10H2,1-2H3.
What are the key properties of 5-[[3-[(5-bromo-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole?
5-[[3-[(5-bromo-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole has a molecular weight of 392.30 g/mol, XLogP of 2.81, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-[(5-bromo-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole is sourced from PubChem (CID 172901736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).