4-[2-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]propan-2-yl]aniline

C15H14BrN3OS — CID 80549367

IUPAC4-[2-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]propan-2-yl]aniline
SMILESCC(C)(c1ccc(N)cc1)c1nc(-c2cc(Br)cs2)no1
InChIInChI=1S/C15H14BrN3OS/c1-15(2,9-3-5-11(17)6-4-9)14-18-13(19-20-14)12-7-10(16)8-21-12/h3-8H,17H2,1-2H3
InChIKeyNCXOFGXWDHYWCX-UHFFFAOYSA-N
MW364.27 g/mol
LogP4.47
Rot. Bonds3

About 4-[2-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]propan-2-yl]aniline

4-[2-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]propan-2-yl]aniline (PubChem CID 80549367) has the molecular formula C15H14BrN3OS and a molecular weight of 364.27 g/mol. Its IUPAC name is 4-[2-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]propan-2-yl]aniline.

Molecular Properties

Compound Name4-[2-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]propan-2-yl]aniline
PubChem CID80549367
Molecular FormulaC15H14BrN3OS
Molecular Weight364.27 g/mol
Exact Mass363.00
IUPAC Name4-[2-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]propan-2-yl]aniline
SMILESCC(C)(c1ccc(N)cc1)c1nc(-c2cc(Br)cs2)no1
InChIInChI=1S/C15H14BrN3OS/c1-15(2,9-3-5-11(17)6-4-9)14-18-13(19-20-14)12-7-10(16)8-21-12/h3-8H,17H2,1-2H3
InChIKeyNCXOFGXWDHYWCX-UHFFFAOYSA-N
XLogP4.47
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.27
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]propan-2-yl]aniline?
The IUPAC name of 4-[2-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]propan-2-yl]aniline (CID 80549367) is 4-[2-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]propan-2-yl]aniline.
What is the SMILES notation for 4-[2-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]propan-2-yl]aniline?
The canonical SMILES for 4-[2-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]propan-2-yl]aniline is CC(C)(c1ccc(N)cc1)c1nc(-c2cc(Br)cs2)no1.
What is the InChIKey of 4-[2-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]propan-2-yl]aniline?
The InChIKey is NCXOFGXWDHYWCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrN3OS/c1-15(2,9-3-5-11(17)6-4-9)14-18-13(19-20-14)12-7-10(16)8-21-12/h3-8H,17H2,1-2H3.
What are the key properties of 4-[2-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]propan-2-yl]aniline?
4-[2-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]propan-2-yl]aniline has a molecular weight of 364.27 g/mol, XLogP of 4.47, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]propan-2-yl]aniline is sourced from PubChem (CID 80549367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).