[4-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methoxy]phenyl]-phenylmethanone

C20H13BrN2O3S — CID 38903601

IUPAC[4-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methoxy]phenyl]-phenylmethanone
SMILESO=C(c1ccccc1)c1ccc(OCc2nnc(-c3ccc(Br)s3)o2)cc1
InChIInChI=1S/C20H13BrN2O3S/c21-17-11-10-16(27-17)20-23-22-18(26-20)12-25-15-8-6-14(7-9-15)19(24)13-4-2-1-3-5-13/h1-11H,12H2
InChIKeyOXJKKWQPLRDTEV-UHFFFAOYSA-N
MW441.31 g/mol
LogP5.37
Rot. Bonds6

About [4-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methoxy]phenyl]-phenylmethanone

[4-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methoxy]phenyl]-phenylmethanone (PubChem CID 38903601) has the molecular formula C20H13BrN2O3S and a molecular weight of 441.31 g/mol. Its IUPAC name is [4-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methoxy]phenyl]-phenylmethanone.

Molecular Properties

Compound Name[4-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methoxy]phenyl]-phenylmethanone
PubChem CID38903601
Molecular FormulaC20H13BrN2O3S
Molecular Weight441.31 g/mol
Exact Mass439.98
IUPAC Name[4-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methoxy]phenyl]-phenylmethanone
SMILESO=C(c1ccccc1)c1ccc(OCc2nnc(-c3ccc(Br)s3)o2)cc1
InChIInChI=1S/C20H13BrN2O3S/c21-17-11-10-16(27-17)20-23-22-18(26-20)12-25-15-8-6-14(7-9-15)19(24)13-4-2-1-3-5-13/h1-11H,12H2
InChIKeyOXJKKWQPLRDTEV-UHFFFAOYSA-N
XLogP5.37
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.31
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [4-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methoxy]phenyl]-phenylmethanone with MolForge

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Related Compounds

N-[4-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methoxy]phenyl]acetamide
CID 9353822
[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl 4-ethoxybenzoate
CID 9197367
[4-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methoxy]phenyl]methanamine
CID 106484810
[4-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methoxy]phenyl]-phenylmethanone
CID 27912068
[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl 4-ethylbenzoate
CID 9230129
[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl 6-chloropyridine-3-carboxylate
CID 9201725
2-(5-bromothiophen-2-yl)-5-[[3-(tetrazol-1-yl)phenoxy]methyl]-1,3,4-oxadiazole
CID 9354991
[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl 2-(4-benzoylphenoxy)acetate
CID 8925453
2-[(4-bromophenoxy)methyl]-5-phenyl-1,3,4-oxadiazole
CID 18859382
4-O-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl] 1-O-ethyl (E)-but-2-enedioate
CID 9015521
[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]-phenylmethanone
CID 18165734
3-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl-methylamino]propanoic acid
CID 60988081

Frequently Asked Questions

What is the IUPAC name of [4-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methoxy]phenyl]-phenylmethanone?
The IUPAC name of [4-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methoxy]phenyl]-phenylmethanone (CID 38903601) is [4-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methoxy]phenyl]-phenylmethanone.
What is the SMILES notation for [4-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methoxy]phenyl]-phenylmethanone?
The canonical SMILES for [4-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methoxy]phenyl]-phenylmethanone is O=C(c1ccccc1)c1ccc(OCc2nnc(-c3ccc(Br)s3)o2)cc1.
What is the InChIKey of [4-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methoxy]phenyl]-phenylmethanone?
The InChIKey is OXJKKWQPLRDTEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13BrN2O3S/c21-17-11-10-16(27-17)20-23-22-18(26-20)12-25-15-8-6-14(7-9-15)19(24)13-4-2-1-3-5-13/h1-11H,12H2.
What are the key properties of [4-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methoxy]phenyl]-phenylmethanone?
[4-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methoxy]phenyl]-phenylmethanone has a molecular weight of 441.31 g/mol, XLogP of 5.37, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methoxy]phenyl]-phenylmethanone is sourced from PubChem (CID 38903601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).