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

C9H10BrN3OS — CID 103744724

IUPACN-[(5-bromothiophen-2-yl)methyl]-2-(1,2,4-oxadiazol-5-yl)ethanamine
SMILESBrc1ccc(CNCCc2ncno2)s1
InChIInChI=1S/C9H10BrN3OS/c10-8-2-1-7(15-8)5-11-4-3-9-12-6-13-14-9/h1-2,6,11H,3-5H2
InChIKeyXSSANBLGRZFHCB-UHFFFAOYSA-N
MW288.17 g/mol
LogP2.23
Rot. Bonds5

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

N-[(5-bromothiophen-2-yl)methyl]-2-(1,2,4-oxadiazol-5-yl)ethanamine (PubChem CID 103744724) has the molecular formula C9H10BrN3OS and a molecular weight of 288.17 g/mol. Its IUPAC name is N-[(5-bromothiophen-2-yl)methyl]-2-(1,2,4-oxadiazol-5-yl)ethanamine.

Molecular Properties

Compound NameN-[(5-bromothiophen-2-yl)methyl]-2-(1,2,4-oxadiazol-5-yl)ethanamine
PubChem CID103744724
Molecular FormulaC9H10BrN3OS
Molecular Weight288.17 g/mol
Exact Mass286.97
IUPAC NameN-[(5-bromothiophen-2-yl)methyl]-2-(1,2,4-oxadiazol-5-yl)ethanamine
SMILESBrc1ccc(CNCCc2ncno2)s1
InChIInChI=1S/C9H10BrN3OS/c10-8-2-1-7(15-8)5-11-4-3-9-12-6-13-14-9/h1-2,6,11H,3-5H2
InChIKeyXSSANBLGRZFHCB-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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Related Compounds

5-[1-[(5-Bromothiophen-2-yl)methyl]azetidin-3-yl]-3-methyl-1,2,4-oxadiazole
CID 49745001
N-[(5-bromothiophen-2-yl)methyl]-3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)propanamide
CID 31951591
n-((5-Bromothiophen-2-yl)methyl)-3-(1h-1,2,4-triazol-1-yl)propanamide
CID 32778286
1-(5-bromothiophen-2-yl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]methanamine
CID 61014097
(5-Bromothiophen-2-yl)-(5-ethyl-1,2,4-oxadiazol-3-yl)methanamine
CID 61345838
3-[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-1-amine
CID 64294069
1-[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-N-ethylpropan-2-amine
CID 64294255
1-[3-(5-Bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 64294451
3-[3-(5-Bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 64294815
2-[3-(5-Bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 64294818
N-[2-[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]cyclopropanamine
CID 64294820
2-[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-N-ethylpropan-1-amine
CID 64294826

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-2-(1,2,4-oxadiazol-5-yl)ethanamine?
The IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-2-(1,2,4-oxadiazol-5-yl)ethanamine (CID 103744724) is N-[(5-bromothiophen-2-yl)methyl]-2-(1,2,4-oxadiazol-5-yl)ethanamine.
What is the SMILES notation for N-[(5-bromothiophen-2-yl)methyl]-2-(1,2,4-oxadiazol-5-yl)ethanamine?
The canonical SMILES for N-[(5-bromothiophen-2-yl)methyl]-2-(1,2,4-oxadiazol-5-yl)ethanamine is Brc1ccc(CNCCc2ncno2)s1.
What is the InChIKey of N-[(5-bromothiophen-2-yl)methyl]-2-(1,2,4-oxadiazol-5-yl)ethanamine?
The InChIKey is XSSANBLGRZFHCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrN3OS/c10-8-2-1-7(15-8)5-11-4-3-9-12-6-13-14-9/h1-2,6,11H,3-5H2.
What are the key properties of N-[(5-bromothiophen-2-yl)methyl]-2-(1,2,4-oxadiazol-5-yl)ethanamine?
N-[(5-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-[(5-bromothiophen-2-yl)methyl]-2-(1,2,4-oxadiazol-5-yl)ethanamine is sourced from PubChem (CID 103744724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).