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

C11H12BrN3OS — CID 114069537

IUPAC(1S)-1-[2-bromo-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]ethanamine
SMILESCc1nnc(Sc2ccc([C@H](C)N)c(Br)c2)o1
InChIInChI=1S/C11H12BrN3OS/c1-6(13)9-4-3-8(5-10(9)12)17-11-15-14-7(2)16-11/h3-6H,13H2,1-2H3/t6-/m0/s1
InChIKeyAZQMMQZYJUVTGE-LURJTMIESA-N
MW314.21 g/mol
LogP3.31
Rot. Bonds3

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

(1S)-1-[2-bromo-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]ethanamine (PubChem CID 114069537) has the molecular formula C11H12BrN3OS and a molecular weight of 314.21 g/mol. Its IUPAC name is (1S)-1-[2-bromo-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[2-bromo-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]ethanamine
PubChem CID114069537
Molecular FormulaC11H12BrN3OS
Molecular Weight314.21 g/mol
Exact Mass312.99
IUPAC Name(1S)-1-[2-bromo-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]ethanamine
SMILESCc1nnc(Sc2ccc([C@H](C)N)c(Br)c2)o1
InChIInChI=1S/C11H12BrN3OS/c1-6(13)9-4-3-8(5-10(9)12)17-11-15-14-7(2)16-11/h3-6H,13H2,1-2H3/t6-/m0/s1
InChIKeyAZQMMQZYJUVTGE-LURJTMIESA-N
XLogP3.31
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.21
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S)-1-[2-bromo-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]ethanamine
CID 62254897
1-[5-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-2-pyridinyl]ethanamine
CID 83124392
1-[4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]propan-2-amine
CID 55240847
(1S)-1-[5-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-2-pyridinyl]propan-1-amine
CID 113355240
1-[2-fluoro-6-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]ethanamine
CID 55053395
1-(4-bromophenyl)-1-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]propan-2-amine
CID 62255431
4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]benzonitrile
CID 62254890
1-[5-bromo-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]-N-ethylethanamine
CID 82969471
(1R)-1-(4-benzylsulfanyl-2-bromophenyl)ethanamine
CID 114069502
4-bromo-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]benzaldehyde
CID 63801877
(1R)-1-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]propan-1-amine
CID 103959551
4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]pyridine-2-carboxylic acid
CID 62253442

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[2-bromo-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]ethanamine?
The IUPAC name of (1S)-1-[2-bromo-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]ethanamine (CID 114069537) is (1S)-1-[2-bromo-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]ethanamine.
What is the SMILES notation for (1S)-1-[2-bromo-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]ethanamine?
The canonical SMILES for (1S)-1-[2-bromo-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]ethanamine is Cc1nnc(Sc2ccc([C@H](C)N)c(Br)c2)o1.
What is the InChIKey of (1S)-1-[2-bromo-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]ethanamine?
The InChIKey is AZQMMQZYJUVTGE-LURJTMIESA-N. The full InChI is InChI=1S/C11H12BrN3OS/c1-6(13)9-4-3-8(5-10(9)12)17-11-15-14-7(2)16-11/h3-6H,13H2,1-2H3/t6-/m0/s1.
What are the key properties of (1S)-1-[2-bromo-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]ethanamine?
(1S)-1-[2-bromo-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]ethanamine has a molecular weight of 314.21 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[2-bromo-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]ethanamine is sourced from PubChem (CID 114069537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).