methyl 4-[[5-[(4-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]carbamoyl]benzoate

C18H14BrN3O4 — CID 146021024

IUPACmethyl 4-[[5-[(4-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)Nc2nnc(Cc3ccc(Br)cc3)o2)cc1
InChIInChI=1S/C18H14BrN3O4/c1-25-17(24)13-6-4-12(5-7-13)16(23)20-18-22-21-15(26-18)10-11-2-8-14(19)9-3-11/h2-9H,10H2,1H3,(H,20,22,23)
InChIKeyNJSHEZQDWNJXTK-UHFFFAOYSA-N
MW416.23 g/mol
LogP3.46
Rot. Bonds5

About methyl 4-[[5-[(4-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]carbamoyl]benzoate

methyl 4-[[5-[(4-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]carbamoyl]benzoate (PubChem CID 146021024) has the molecular formula C18H14BrN3O4 and a molecular weight of 416.23 g/mol. Its IUPAC name is methyl 4-[[5-[(4-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[5-[(4-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]carbamoyl]benzoate
PubChem CID146021024
Molecular FormulaC18H14BrN3O4
Molecular Weight416.23 g/mol
Exact Mass415.02
IUPAC Namemethyl 4-[[5-[(4-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)Nc2nnc(Cc3ccc(Br)cc3)o2)cc1
InChIInChI=1S/C18H14BrN3O4/c1-25-17(24)13-6-4-12(5-7-13)16(23)20-18-22-21-15(26-18)10-11-2-8-14(19)9-3-11/h2-9H,10H2,1H3,(H,20,22,23)
InChIKeyNJSHEZQDWNJXTK-UHFFFAOYSA-N
XLogP3.46
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.23
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[5-[(4-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]carbamoyl]benzoate with MolForge

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Related Compounds

methyl 4-[[5-[(4-ethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]carbamoyl]benzoate
CID 43973752
methyl 4-[[5-[(4-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]carbamoyl]benzoate
CID 43973208
4-acetyl-N-[5-[(4-ethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide
CID 43973731
4-chloro-N-[5-[(4-ethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide
CID 43973708
N-[5-[(4-ethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-4-(trifluoromethyl)benzamide
CID 43973690
N-[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]-4-propan-2-yloxybenzamide
CID 16917902
methyl 4-[[5-(benzenesulfonylmethyl)-1,3,4-oxadiazol-2-yl]carbamoyl]benzoate
CID 44921757
N-[5-[(4-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-4-methylsulfonylbenzamide
CID 16917609
3-bromo-N-[5-[(4-ethylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide
CID 43975347
N-[5-[(4-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-4-propan-2-ylsulfanylbenzamide
CID 43973311
N-[5-[(4-methylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-4-(trifluoromethyl)benzamide
CID 43975049
N-[5-[(4-ethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1,3-benzothiazole-6-carboxamide
CID 43973672

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-[(4-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]carbamoyl]benzoate?
The IUPAC name of methyl 4-[[5-[(4-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]carbamoyl]benzoate (CID 146021024) is methyl 4-[[5-[(4-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]carbamoyl]benzoate.
What is the SMILES notation for methyl 4-[[5-[(4-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]carbamoyl]benzoate?
The canonical SMILES for methyl 4-[[5-[(4-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]carbamoyl]benzoate is COC(=O)c1ccc(C(=O)Nc2nnc(Cc3ccc(Br)cc3)o2)cc1.
What is the InChIKey of methyl 4-[[5-[(4-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]carbamoyl]benzoate?
The InChIKey is NJSHEZQDWNJXTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrN3O4/c1-25-17(24)13-6-4-12(5-7-13)16(23)20-18-22-21-15(26-18)10-11-2-8-14(19)9-3-11/h2-9H,10H2,1H3,(H,20,22,23).
What are the key properties of methyl 4-[[5-[(4-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]carbamoyl]benzoate?
methyl 4-[[5-[(4-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]carbamoyl]benzoate has a molecular weight of 416.23 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-[(4-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]carbamoyl]benzoate is sourced from PubChem (CID 146021024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).