3-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-5-methylthiophen-2-amine

C14H12BrN3OS — CID 63617374

IUPAC3-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-5-methylthiophen-2-amine
SMILESCc1cc(-c2nc(Cc3cccc(Br)c3)no2)c(N)s1
InChIInChI=1S/C14H12BrN3OS/c1-8-5-11(13(16)20-8)14-17-12(18-19-14)7-9-3-2-4-10(15)6-9/h2-6H,7,16H2,1H3
InChIKeyXBBDYLXMZRJHHY-UHFFFAOYSA-N
MW350.24 g/mol
LogP4.04
Rot. Bonds3

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

3-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-5-methylthiophen-2-amine (PubChem CID 63617374) has the molecular formula C14H12BrN3OS and a molecular weight of 350.24 g/mol. Its IUPAC name is 3-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-5-methylthiophen-2-amine.

Molecular Properties

Compound Name3-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-5-methylthiophen-2-amine
PubChem CID63617374
Molecular FormulaC14H12BrN3OS
Molecular Weight350.24 g/mol
Exact Mass348.99
IUPAC Name3-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-5-methylthiophen-2-amine
SMILESCc1cc(-c2nc(Cc3cccc(Br)c3)no2)c(N)s1
InChIInChI=1S/C14H12BrN3OS/c1-8-5-11(13(16)20-8)14-17-12(18-19-14)7-9-3-2-4-10(15)6-9/h2-6H,7,16H2,1H3
InChIKeyXBBDYLXMZRJHHY-UHFFFAOYSA-N
XLogP4.04
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.24
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-5-methylthiophen-2-amine?
The IUPAC name of 3-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-5-methylthiophen-2-amine (CID 63617374) is 3-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-5-methylthiophen-2-amine.
What is the SMILES notation for 3-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-5-methylthiophen-2-amine?
The canonical SMILES for 3-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-5-methylthiophen-2-amine is Cc1cc(-c2nc(Cc3cccc(Br)c3)no2)c(N)s1.
What is the InChIKey of 3-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-5-methylthiophen-2-amine?
The InChIKey is XBBDYLXMZRJHHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN3OS/c1-8-5-11(13(16)20-8)14-17-12(18-19-14)7-9-3-2-4-10(15)6-9/h2-6H,7,16H2,1H3.
What are the key properties of 3-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-5-methylthiophen-2-amine?
3-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-5-methylthiophen-2-amine has a molecular weight of 350.24 g/mol, XLogP of 4.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-5-methylthiophen-2-amine is sourced from PubChem (CID 63617374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).