(S)-[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine

C13H10BrN3OS — CID 103832620

IUPAC(S)-[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine
SMILESN[C@@H](c1ccccc1)c1nc(-c2ccc(Br)s2)no1
InChIInChI=1S/C13H10BrN3OS/c14-10-7-6-9(19-10)12-16-13(18-17-12)11(15)8-4-2-1-3-5-8/h1-7,11H,15H2/t11-/m0/s1
InChIKeyFSAUBWOLRZPNSW-NSHDSACASA-N
MW336.21 g/mol
LogP3.61
Rot. Bonds3

About (S)-[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine

(S)-[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine (PubChem CID 103832620) has the molecular formula C13H10BrN3OS and a molecular weight of 336.21 g/mol. Its IUPAC name is (S)-[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine.

Molecular Properties

Compound Name(S)-[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine
PubChem CID103832620
Molecular FormulaC13H10BrN3OS
Molecular Weight336.21 g/mol
Exact Mass334.97
IUPAC Name(S)-[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine
SMILESN[C@@H](c1ccccc1)c1nc(-c2ccc(Br)s2)no1
InChIInChI=1S/C13H10BrN3OS/c14-10-7-6-9(19-10)12-16-13(18-17-12)11(15)8-4-2-1-3-5-8/h1-7,11H,15H2/t11-/m0/s1
InChIKeyFSAUBWOLRZPNSW-NSHDSACASA-N
XLogP3.61
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.21
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(R)-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine
CID 93025431
phenyl-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methanamine
CID 43109480
[3-(3-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine
CID 66425589
4-[5-[amino(phenyl)methyl]-1,2,4-oxadiazol-3-yl]benzene-1,2-diol
CID 136888836
(R)-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine
CID 106847418
(S)-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine
CID 103832497
(1R)-1-[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-2-(1H-imidazol-5-yl)ethanamine
CID 104894651
(S)-[3-(3-methyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine
CID 104898760
(R)-[3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine
CID 103832490
(S)-[3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine
CID 103832487
(S)-[3-(3,5-dimethyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine
CID 104898777
(R)-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine
CID 29288002

Frequently Asked Questions

What is the IUPAC name of (S)-[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine?
The IUPAC name of (S)-[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine (CID 103832620) is (S)-[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine.
What is the SMILES notation for (S)-[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine?
The canonical SMILES for (S)-[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine is N[C@@H](c1ccccc1)c1nc(-c2ccc(Br)s2)no1.
What is the InChIKey of (S)-[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine?
The InChIKey is FSAUBWOLRZPNSW-NSHDSACASA-N. The full InChI is InChI=1S/C13H10BrN3OS/c14-10-7-6-9(19-10)12-16-13(18-17-12)11(15)8-4-2-1-3-5-8/h1-7,11H,15H2/t11-/m0/s1.
What are the key properties of (S)-[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine?
(S)-[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine has a molecular weight of 336.21 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine is sourced from PubChem (CID 103832620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).