3-[4-[5-(5-bromo-4-methyl-3-pyridinyl)-1,2,4-oxadiazol-3-yl]phenyl]-4-methyl-1H-imidazol-2-one

C18H14BrN5O2 — CID 138008097

IUPAC3-[4-[5-(5-bromo-4-methyl-3-pyridinyl)-1,2,4-oxadiazol-3-yl]phenyl]-4-methyl-1H-imidazol-2-one
SMILESCc1c(Br)cncc1-c1nc(-c2ccc(-n3c(C)c[nH]c3=O)cc2)no1
InChIInChI=1S/C18H14BrN5O2/c1-10-7-21-18(25)24(10)13-5-3-12(4-6-13)16-22-17(26-23-16)14-8-20-9-15(19)11(14)2/h3-9H,1-2H3,(H,21,25)
InChIKeyLQBBBERZFUTQFW-UHFFFAOYSA-N
MW412.25 g/mol
LogP3.66
Rot. Bonds3

About 3-[4-[5-(5-bromo-4-methyl-3-pyridinyl)-1,2,4-oxadiazol-3-yl]phenyl]-4-methyl-1H-imidazol-2-one

3-[4-[5-(5-bromo-4-methyl-3-pyridinyl)-1,2,4-oxadiazol-3-yl]phenyl]-4-methyl-1H-imidazol-2-one (PubChem CID 138008097) has the molecular formula C18H14BrN5O2 and a molecular weight of 412.25 g/mol. Its IUPAC name is 3-[4-[5-(5-bromo-4-methyl-3-pyridinyl)-1,2,4-oxadiazol-3-yl]phenyl]-4-methyl-1H-imidazol-2-one.

Molecular Properties

Compound Name3-[4-[5-(5-bromo-4-methyl-3-pyridinyl)-1,2,4-oxadiazol-3-yl]phenyl]-4-methyl-1H-imidazol-2-one
PubChem CID138008097
Molecular FormulaC18H14BrN5O2
Molecular Weight412.25 g/mol
Exact Mass411.03
IUPAC Name3-[4-[5-(5-bromo-4-methyl-3-pyridinyl)-1,2,4-oxadiazol-3-yl]phenyl]-4-methyl-1H-imidazol-2-one
SMILESCc1c(Br)cncc1-c1nc(-c2ccc(-n3c(C)c[nH]c3=O)cc2)no1
InChIInChI=1S/C18H14BrN5O2/c1-10-7-21-18(25)24(10)13-5-3-12(4-6-13)16-22-17(26-23-16)14-8-20-9-15(19)11(14)2/h3-9H,1-2H3,(H,21,25)
InChIKeyLQBBBERZFUTQFW-UHFFFAOYSA-N
XLogP3.66
TPSA89.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.25
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-(5-bromo-4-methyl-3-pyridinyl)-1,2,4-oxadiazol-3-yl]phenyl]-4-methyl-1H-imidazol-2-one?
The IUPAC name of 3-[4-[5-(5-bromo-4-methyl-3-pyridinyl)-1,2,4-oxadiazol-3-yl]phenyl]-4-methyl-1H-imidazol-2-one (CID 138008097) is 3-[4-[5-(5-bromo-4-methyl-3-pyridinyl)-1,2,4-oxadiazol-3-yl]phenyl]-4-methyl-1H-imidazol-2-one.
What is the SMILES notation for 3-[4-[5-(5-bromo-4-methyl-3-pyridinyl)-1,2,4-oxadiazol-3-yl]phenyl]-4-methyl-1H-imidazol-2-one?
The canonical SMILES for 3-[4-[5-(5-bromo-4-methyl-3-pyridinyl)-1,2,4-oxadiazol-3-yl]phenyl]-4-methyl-1H-imidazol-2-one is Cc1c(Br)cncc1-c1nc(-c2ccc(-n3c(C)c[nH]c3=O)cc2)no1.
What is the InChIKey of 3-[4-[5-(5-bromo-4-methyl-3-pyridinyl)-1,2,4-oxadiazol-3-yl]phenyl]-4-methyl-1H-imidazol-2-one?
The InChIKey is LQBBBERZFUTQFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrN5O2/c1-10-7-21-18(25)24(10)13-5-3-12(4-6-13)16-22-17(26-23-16)14-8-20-9-15(19)11(14)2/h3-9H,1-2H3,(H,21,25).
What are the key properties of 3-[4-[5-(5-bromo-4-methyl-3-pyridinyl)-1,2,4-oxadiazol-3-yl]phenyl]-4-methyl-1H-imidazol-2-one?
3-[4-[5-(5-bromo-4-methyl-3-pyridinyl)-1,2,4-oxadiazol-3-yl]phenyl]-4-methyl-1H-imidazol-2-one has a molecular weight of 412.25 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-(5-bromo-4-methyl-3-pyridinyl)-1,2,4-oxadiazol-3-yl]phenyl]-4-methyl-1H-imidazol-2-one is sourced from PubChem (CID 138008097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).