1-[4-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methoxy]-3-methoxyphenyl]ethanone

C16H13BrN2O4S — CID 55923618

IUPAC1-[4-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methoxy]-3-methoxyphenyl]ethanone
SMILESCOc1cc(C(C)=O)ccc1OCc1nc(-c2cc(Br)cs2)no1
InChIInChI=1S/C16H13BrN2O4S/c1-9(20)10-3-4-12(13(5-10)21-2)22-7-15-18-16(19-23-15)14-6-11(17)8-24-14/h3-6,8H,7H2,1-2H3
InChIKeyIZJDIDREENCMEP-UHFFFAOYSA-N
MW409.26 g/mol
LogP4.35
Rot. Bonds6

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

1-[4-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methoxy]-3-methoxyphenyl]ethanone (PubChem CID 55923618) has the molecular formula C16H13BrN2O4S and a molecular weight of 409.26 g/mol. Its IUPAC name is 1-[4-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methoxy]-3-methoxyphenyl]ethanone.

Molecular Properties

Compound Name1-[4-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methoxy]-3-methoxyphenyl]ethanone
PubChem CID55923618
Molecular FormulaC16H13BrN2O4S
Molecular Weight409.26 g/mol
Exact Mass407.98
IUPAC Name1-[4-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methoxy]-3-methoxyphenyl]ethanone
SMILESCOc1cc(C(C)=O)ccc1OCc1nc(-c2cc(Br)cs2)no1
InChIInChI=1S/C16H13BrN2O4S/c1-9(20)10-3-4-12(13(5-10)21-2)22-7-15-18-16(19-23-15)14-6-11(17)8-24-14/h3-6,8H,7H2,1-2H3
InChIKeyIZJDIDREENCMEP-UHFFFAOYSA-N
XLogP4.35
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.26
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

1-[3-methoxy-4-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methoxy]phenyl]ethanone
CID 30386873
3-(4-bromothiophen-2-yl)-5-[(2-chloro-4-fluorophenoxy)methyl]-1,2,4-oxadiazole
CID 55923867
(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 3-methoxy-4-phenylmethoxybenzoate
CID 55356009
1-[3-methoxy-4-(1,3-thiazol-5-ylmethoxy)phenyl]ethanone
CID 112640629
4-[(3-ethyl-1,2,4-oxadiazol-5-yl)methoxy]-3-methoxybenzoic acid
CID 28781895
1-[3-methoxy-4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]ethanone
CID 86992137
1-[3-methoxy-4-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methoxy]phenyl]ethanone
CID 17443233
N-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-1-[4-(difluoromethoxy)-3-methoxyphenyl]-N-methylmethanamine
CID 55912720
1-[4-[(5-bromo-2-fluorophenyl)methoxy]-3-methoxyphenyl]ethanone
CID 28530286
1-[3-methoxy-4-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methoxy]phenyl]ethanone
CID 26036629
[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3,4-dimethoxybenzoate
CID 40747862
4-methoxy-3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methoxy]benzoic acid
CID 67718067

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methoxy]-3-methoxyphenyl]ethanone?
The IUPAC name of 1-[4-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methoxy]-3-methoxyphenyl]ethanone (CID 55923618) is 1-[4-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methoxy]-3-methoxyphenyl]ethanone.
What is the SMILES notation for 1-[4-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methoxy]-3-methoxyphenyl]ethanone?
The canonical SMILES for 1-[4-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methoxy]-3-methoxyphenyl]ethanone is COc1cc(C(C)=O)ccc1OCc1nc(-c2cc(Br)cs2)no1.
What is the InChIKey of 1-[4-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methoxy]-3-methoxyphenyl]ethanone?
The InChIKey is IZJDIDREENCMEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2O4S/c1-9(20)10-3-4-12(13(5-10)21-2)22-7-15-18-16(19-23-15)14-6-11(17)8-24-14/h3-6,8H,7H2,1-2H3.
What are the key properties of 1-[4-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methoxy]-3-methoxyphenyl]ethanone?
1-[4-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methoxy]-3-methoxyphenyl]ethanone has a molecular weight of 409.26 g/mol, XLogP of 4.35, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methoxy]-3-methoxyphenyl]ethanone is sourced from PubChem (CID 55923618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).