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

C14H12BrN3O2S — CID 106484810

IUPAC[4-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methoxy]phenyl]methanamine
SMILESNCc1ccc(OCc2nnc(-c3ccc(Br)s3)o2)cc1
InChIInChI=1S/C14H12BrN3O2S/c15-12-6-5-11(21-12)14-18-17-13(20-14)8-19-10-3-1-9(7-16)2-4-10/h1-6H,7-8,16H2
InChIKeyZYLZIBWGBPOKNA-UHFFFAOYSA-N
MW366.24 g/mol
LogP3.60
Rot. Bonds5

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

[4-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methoxy]phenyl]methanamine (PubChem CID 106484810) has the molecular formula C14H12BrN3O2S and a molecular weight of 366.24 g/mol. Its IUPAC name is [4-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methoxy]phenyl]methanamine.

Molecular Properties

Compound Name[4-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methoxy]phenyl]methanamine
PubChem CID106484810
Molecular FormulaC14H12BrN3O2S
Molecular Weight366.24 g/mol
Exact Mass364.98
IUPAC Name[4-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methoxy]phenyl]methanamine
SMILESNCc1ccc(OCc2nnc(-c3ccc(Br)s3)o2)cc1
InChIInChI=1S/C14H12BrN3O2S/c15-12-6-5-11(21-12)14-18-17-13(20-14)8-19-10-3-1-9(7-16)2-4-10/h1-6H,7-8,16H2
InChIKeyZYLZIBWGBPOKNA-UHFFFAOYSA-N
XLogP3.60
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.24
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methoxy]phenyl]methanamine?
The IUPAC name of [4-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methoxy]phenyl]methanamine (CID 106484810) is [4-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methoxy]phenyl]methanamine.
What is the SMILES notation for [4-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methoxy]phenyl]methanamine?
The canonical SMILES for [4-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methoxy]phenyl]methanamine is NCc1ccc(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]methanamine?
The InChIKey is ZYLZIBWGBPOKNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN3O2S/c15-12-6-5-11(21-12)14-18-17-13(20-14)8-19-10-3-1-9(7-16)2-4-10/h1-6H,7-8,16H2.
What are the key properties of [4-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methoxy]phenyl]methanamine?
[4-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methoxy]phenyl]methanamine has a molecular weight of 366.24 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 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]methanamine is sourced from PubChem (CID 106484810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).