1-[5-bromo-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]-N-ethylethanamine

C13H16BrN3OS — CID 82969471

IUPAC1-[5-bromo-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]-N-ethylethanamine
SMILESCCNC(C)c1cc(Br)ccc1Sc1nnc(C)o1
InChIInChI=1S/C13H16BrN3OS/c1-4-15-8(2)11-7-10(14)5-6-12(11)19-13-17-16-9(3)18-13/h5-8,15H,4H2,1-3H3
InChIKeyYSIRODQIIKSORV-UHFFFAOYSA-N
MW342.26 g/mol
LogP3.96
Rot. Bonds5

About 1-[5-bromo-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]-N-ethylethanamine

1-[5-bromo-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]-N-ethylethanamine (PubChem CID 82969471) has the molecular formula C13H16BrN3OS and a molecular weight of 342.26 g/mol. Its IUPAC name is 1-[5-bromo-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]-N-ethylethanamine.

Molecular Properties

Compound Name1-[5-bromo-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]-N-ethylethanamine
PubChem CID82969471
Molecular FormulaC13H16BrN3OS
Molecular Weight342.26 g/mol
Exact Mass341.02
IUPAC Name1-[5-bromo-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]-N-ethylethanamine
SMILESCCNC(C)c1cc(Br)ccc1Sc1nnc(C)o1
InChIInChI=1S/C13H16BrN3OS/c1-4-15-8(2)11-7-10(14)5-6-12(11)19-13-17-16-9(3)18-13/h5-8,15H,4H2,1-3H3
InChIKeyYSIRODQIIKSORV-UHFFFAOYSA-N
XLogP3.96
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.26
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[4-bromo-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]methyl]ethanamine
CID 63809489
1-[5-bromo-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]-N-methylmethanamine
CID 114062051
N-[1-[3-bromo-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]ethyl]propan-1-amine
CID 62910715
1-[5-bromo-2-(1,3-thiazol-2-ylsulfanyl)phenyl]-N-ethylethanamine
CID 82969989
1-[5-bromo-2-(3,4-difluorophenyl)sulfanylphenyl]-N-ethylethanamine
CID 82954533
1-[5-bromo-2-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]phenyl]-N-ethylethanamine
CID 82970086
4-bromo-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]benzaldehyde
CID 63801877
1-[5-bromo-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methoxy]phenyl]-N-ethylethanamine
CID 62392990
N-[1-[5-bromo-2-(3-bromophenyl)sulfanylphenyl]ethyl]propan-1-amine
CID 82956925
1-[5-bromo-2-(4-chloro-3-methylpyrazol-1-yl)phenyl]-N-ethylethanamine
CID 82968629
1-[5-bromo-2-(3-methylpyrazol-1-yl)phenyl]-N-ethylethanamine
CID 82968056
1-(4-bromo-2-propan-2-ylsulfanylphenyl)-N-ethylethanamine
CID 82969763

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]-N-ethylethanamine?
The IUPAC name of 1-[5-bromo-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]-N-ethylethanamine (CID 82969471) is 1-[5-bromo-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]-N-ethylethanamine.
What is the SMILES notation for 1-[5-bromo-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]-N-ethylethanamine?
The canonical SMILES for 1-[5-bromo-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]-N-ethylethanamine is CCNC(C)c1cc(Br)ccc1Sc1nnc(C)o1.
What is the InChIKey of 1-[5-bromo-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]-N-ethylethanamine?
The InChIKey is YSIRODQIIKSORV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3OS/c1-4-15-8(2)11-7-10(14)5-6-12(11)19-13-17-16-9(3)18-13/h5-8,15H,4H2,1-3H3.
What are the key properties of 1-[5-bromo-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]-N-ethylethanamine?
1-[5-bromo-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]-N-ethylethanamine has a molecular weight of 342.26 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]-N-ethylethanamine is sourced from PubChem (CID 82969471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).