2-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-ethylethanamine

C13H16BrN3OS — CID 66039933

IUPAC2-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-ethylethanamine
SMILESCCNCCc1nc(CSc2ccc(Br)cc2)no1
InChIInChI=1S/C13H16BrN3OS/c1-2-15-8-7-13-16-12(17-18-13)9-19-11-5-3-10(14)4-6-11/h3-6,15H,2,7-9H2,1H3
InChIKeyCXJOTJRMWPSXRB-UHFFFAOYSA-N
MW342.26 g/mol
LogP3.28
Rot. Bonds7

About 2-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-ethylethanamine

2-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-ethylethanamine (PubChem CID 66039933) has the molecular formula C13H16BrN3OS and a molecular weight of 342.26 g/mol. Its IUPAC name is 2-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-ethylethanamine.

Molecular Properties

Compound Name2-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-ethylethanamine
PubChem CID66039933
Molecular FormulaC13H16BrN3OS
Molecular Weight342.26 g/mol
Exact Mass341.02
IUPAC Name2-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-ethylethanamine
SMILESCCNCCc1nc(CSc2ccc(Br)cc2)no1
InChIInChI=1S/C13H16BrN3OS/c1-2-15-8-7-13-16-12(17-18-13)9-19-11-5-3-10(14)4-6-11/h3-6,15H,2,7-9H2,1H3
InChIKeyCXJOTJRMWPSXRB-UHFFFAOYSA-N
XLogP3.28
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.26
LogP ≤ 53.28
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

3,5-bis[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazole
CID 20566315
N-[2-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethyl]cyclopropanamine
CID 66039692
N-ethyl-2-[3-[(3-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethanamine
CID 66111957
1-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-ethylbutan-2-amine
CID 66054352
N-[[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methyl]propan-2-amine
CID 66037079
6-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]hexan-1-amine
CID 66039208
1-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-ethylethanamine
CID 66054350
N-ethyl-2-[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethanamine
CID 66092779
N-ethyl-4-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 66066526
3-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-ethylbutan-2-amine
CID 66055344
5-[(4-fluorophenyl)sulfanylmethyl]-3-propyl-1,2,4-oxadiazole
CID 134040236
3-[(4-bromophenyl)sulfanylmethyl]-5-phenyl-1,2,4-oxadiazole
CID 54095590

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-ethylethanamine?
The IUPAC name of 2-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-ethylethanamine (CID 66039933) is 2-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-ethylethanamine.
What is the SMILES notation for 2-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-ethylethanamine?
The canonical SMILES for 2-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-ethylethanamine is CCNCCc1nc(CSc2ccc(Br)cc2)no1.
What is the InChIKey of 2-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-ethylethanamine?
The InChIKey is CXJOTJRMWPSXRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3OS/c1-2-15-8-7-13-16-12(17-18-13)9-19-11-5-3-10(14)4-6-11/h3-6,15H,2,7-9H2,1H3.
What are the key properties of 2-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-ethylethanamine?
2-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-ethylethanamine has a molecular weight of 342.26 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-ethylethanamine is sourced from PubChem (CID 66039933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).