N-[1-(4-bromothiophen-2-yl)ethyl]-3-(1,3-oxazol-5-yl)aniline

C15H13BrN2OS — CID 107167802

IUPACN-[1-(4-bromothiophen-2-yl)ethyl]-3-(1,3-oxazol-5-yl)aniline
SMILESCC(Nc1cccc(-c2cnco2)c1)c1cc(Br)cs1
InChIInChI=1S/C15H13BrN2OS/c1-10(15-6-12(16)8-20-15)18-13-4-2-3-11(5-13)14-7-17-9-19-14/h2-10,18H,1H3
InChIKeyJAMXOBITNJGDNW-UHFFFAOYSA-N
MW349.25 g/mol
LogP5.34
Rot. Bonds4

About N-[1-(4-bromothiophen-2-yl)ethyl]-3-(1,3-oxazol-5-yl)aniline

N-[1-(4-bromothiophen-2-yl)ethyl]-3-(1,3-oxazol-5-yl)aniline (PubChem CID 107167802) has the molecular formula C15H13BrN2OS and a molecular weight of 349.25 g/mol. Its IUPAC name is N-[1-(4-bromothiophen-2-yl)ethyl]-3-(1,3-oxazol-5-yl)aniline.

Molecular Properties

Compound NameN-[1-(4-bromothiophen-2-yl)ethyl]-3-(1,3-oxazol-5-yl)aniline
PubChem CID107167802
Molecular FormulaC15H13BrN2OS
Molecular Weight349.25 g/mol
Exact Mass347.99
IUPAC NameN-[1-(4-bromothiophen-2-yl)ethyl]-3-(1,3-oxazol-5-yl)aniline
SMILESCC(Nc1cccc(-c2cnco2)c1)c1cc(Br)cs1
InChIInChI=1S/C15H13BrN2OS/c1-10(15-6-12(16)8-20-15)18-13-4-2-3-11(5-13)14-7-17-9-19-14/h2-10,18H,1H3
InChIKeyJAMXOBITNJGDNW-UHFFFAOYSA-N
XLogP5.34
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.25
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-bromothiophen-2-yl)ethyl]-3-(1,3-oxazol-5-yl)aniline?
The IUPAC name of N-[1-(4-bromothiophen-2-yl)ethyl]-3-(1,3-oxazol-5-yl)aniline (CID 107167802) is N-[1-(4-bromothiophen-2-yl)ethyl]-3-(1,3-oxazol-5-yl)aniline.
What is the SMILES notation for N-[1-(4-bromothiophen-2-yl)ethyl]-3-(1,3-oxazol-5-yl)aniline?
The canonical SMILES for N-[1-(4-bromothiophen-2-yl)ethyl]-3-(1,3-oxazol-5-yl)aniline is CC(Nc1cccc(-c2cnco2)c1)c1cc(Br)cs1.
What is the InChIKey of N-[1-(4-bromothiophen-2-yl)ethyl]-3-(1,3-oxazol-5-yl)aniline?
The InChIKey is JAMXOBITNJGDNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2OS/c1-10(15-6-12(16)8-20-15)18-13-4-2-3-11(5-13)14-7-17-9-19-14/h2-10,18H,1H3.
What are the key properties of N-[1-(4-bromothiophen-2-yl)ethyl]-3-(1,3-oxazol-5-yl)aniline?
N-[1-(4-bromothiophen-2-yl)ethyl]-3-(1,3-oxazol-5-yl)aniline has a molecular weight of 349.25 g/mol, XLogP of 5.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-bromothiophen-2-yl)ethyl]-3-(1,3-oxazol-5-yl)aniline is sourced from PubChem (CID 107167802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).