N-[(4-bromothiophen-2-yl)methyl]-2-(1,2,4-oxadiazol-5-yl)ethanamine

C9H10BrN3OS — CID 103744538

IUPACN-[(4-bromothiophen-2-yl)methyl]-2-(1,2,4-oxadiazol-5-yl)ethanamine
SMILESBrc1csc(CNCCc2ncno2)c1
InChIInChI=1S/C9H10BrN3OS/c10-7-3-8(15-5-7)4-11-2-1-9-12-6-13-14-9/h3,5-6,11H,1-2,4H2
InChIKeyPBOFOCIYYYZQOL-UHFFFAOYSA-N
MW288.17 g/mol
LogP2.23
Rot. Bonds5

About N-[(4-bromothiophen-2-yl)methyl]-2-(1,2,4-oxadiazol-5-yl)ethanamine

N-[(4-bromothiophen-2-yl)methyl]-2-(1,2,4-oxadiazol-5-yl)ethanamine (PubChem CID 103744538) has the molecular formula C9H10BrN3OS and a molecular weight of 288.17 g/mol. Its IUPAC name is N-[(4-bromothiophen-2-yl)methyl]-2-(1,2,4-oxadiazol-5-yl)ethanamine.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)methyl]-2-(1,2,4-oxadiazol-5-yl)ethanamine
PubChem CID103744538
Molecular FormulaC9H10BrN3OS
Molecular Weight288.17 g/mol
Exact Mass286.97
IUPAC NameN-[(4-bromothiophen-2-yl)methyl]-2-(1,2,4-oxadiazol-5-yl)ethanamine
SMILESBrc1csc(CNCCc2ncno2)c1
InChIInChI=1S/C9H10BrN3OS/c10-7-3-8(15-5-7)4-11-2-1-9-12-6-13-14-9/h3,5-6,11H,1-2,4H2
InChIKeyPBOFOCIYYYZQOL-UHFFFAOYSA-N
XLogP2.23
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.17
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-2-(1,2,4-oxadiazol-5-yl)ethanamine?
The IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-2-(1,2,4-oxadiazol-5-yl)ethanamine (CID 103744538) is N-[(4-bromothiophen-2-yl)methyl]-2-(1,2,4-oxadiazol-5-yl)ethanamine.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)methyl]-2-(1,2,4-oxadiazol-5-yl)ethanamine?
The canonical SMILES for N-[(4-bromothiophen-2-yl)methyl]-2-(1,2,4-oxadiazol-5-yl)ethanamine is Brc1csc(CNCCc2ncno2)c1.
What is the InChIKey of N-[(4-bromothiophen-2-yl)methyl]-2-(1,2,4-oxadiazol-5-yl)ethanamine?
The InChIKey is PBOFOCIYYYZQOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrN3OS/c10-7-3-8(15-5-7)4-11-2-1-9-12-6-13-14-9/h3,5-6,11H,1-2,4H2.
What are the key properties of N-[(4-bromothiophen-2-yl)methyl]-2-(1,2,4-oxadiazol-5-yl)ethanamine?
N-[(4-bromothiophen-2-yl)methyl]-2-(1,2,4-oxadiazol-5-yl)ethanamine has a molecular weight of 288.17 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromothiophen-2-yl)methyl]-2-(1,2,4-oxadiazol-5-yl)ethanamine is sourced from PubChem (CID 103744538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).