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

C14H11BrN2OS — CID 54865173

IUPACN-[(5-bromothiophen-2-yl)methyl]-3-(1,3-oxazol-5-yl)aniline
SMILESBrc1ccc(CNc2cccc(-c3cnco3)c2)s1
InChIInChI=1S/C14H11BrN2OS/c15-14-5-4-12(19-14)7-17-11-3-1-2-10(6-11)13-8-16-9-18-13/h1-6,8-9,17H,7H2
InChIKeyBDMZSZYPHOKDFC-UHFFFAOYSA-N
MW335.23 g/mol
LogP4.78
Rot. Bonds4

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

N-[(5-bromothiophen-2-yl)methyl]-3-(1,3-oxazol-5-yl)aniline (PubChem CID 54865173) has the molecular formula C14H11BrN2OS and a molecular weight of 335.23 g/mol. Its IUPAC name is N-[(5-bromothiophen-2-yl)methyl]-3-(1,3-oxazol-5-yl)aniline.

Molecular Properties

Compound NameN-[(5-bromothiophen-2-yl)methyl]-3-(1,3-oxazol-5-yl)aniline
PubChem CID54865173
Molecular FormulaC14H11BrN2OS
Molecular Weight335.23 g/mol
Exact Mass333.98
IUPAC NameN-[(5-bromothiophen-2-yl)methyl]-3-(1,3-oxazol-5-yl)aniline
SMILESBrc1ccc(CNc2cccc(-c3cnco3)c2)s1
InChIInChI=1S/C14H11BrN2OS/c15-14-5-4-12(19-14)7-17-11-3-1-2-10(6-11)13-8-16-9-18-13/h1-6,8-9,17H,7H2
InChIKeyBDMZSZYPHOKDFC-UHFFFAOYSA-N
XLogP4.78
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.23
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-3-(1,3-oxazol-5-yl)aniline?
The IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-3-(1,3-oxazol-5-yl)aniline (CID 54865173) is N-[(5-bromothiophen-2-yl)methyl]-3-(1,3-oxazol-5-yl)aniline.
What is the SMILES notation for N-[(5-bromothiophen-2-yl)methyl]-3-(1,3-oxazol-5-yl)aniline?
The canonical SMILES for N-[(5-bromothiophen-2-yl)methyl]-3-(1,3-oxazol-5-yl)aniline is Brc1ccc(CNc2cccc(-c3cnco3)c2)s1.
What is the InChIKey of N-[(5-bromothiophen-2-yl)methyl]-3-(1,3-oxazol-5-yl)aniline?
The InChIKey is BDMZSZYPHOKDFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN2OS/c15-14-5-4-12(19-14)7-17-11-3-1-2-10(6-11)13-8-16-9-18-13/h1-6,8-9,17H,7H2.
What are the key properties of N-[(5-bromothiophen-2-yl)methyl]-3-(1,3-oxazol-5-yl)aniline?
N-[(5-bromothiophen-2-yl)methyl]-3-(1,3-oxazol-5-yl)aniline has a molecular weight of 335.23 g/mol, XLogP of 4.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromothiophen-2-yl)methyl]-3-(1,3-oxazol-5-yl)aniline is sourced from PubChem (CID 54865173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).