4-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylthiolan-3-amine

C14H16BrN3OS — CID 83201394

IUPAC4-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylthiolan-3-amine
SMILESCNC1CSCC1c1nc(Cc2cccc(Br)c2)no1
InChIInChI=1S/C14H16BrN3OS/c1-16-12-8-20-7-11(12)14-17-13(18-19-14)6-9-3-2-4-10(15)5-9/h2-5,11-12,16H,6-8H2,1H3
InChIKeyLEYSOZNNMPQVCL-UHFFFAOYSA-N
MW354.27 g/mol
LogP2.84
Rot. Bonds4

About 4-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylthiolan-3-amine

4-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylthiolan-3-amine (PubChem CID 83201394) has the molecular formula C14H16BrN3OS and a molecular weight of 354.27 g/mol. Its IUPAC name is 4-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylthiolan-3-amine.

Molecular Properties

Compound Name4-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylthiolan-3-amine
PubChem CID83201394
Molecular FormulaC14H16BrN3OS
Molecular Weight354.27 g/mol
Exact Mass353.02
IUPAC Name4-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylthiolan-3-amine
SMILESCNC1CSCC1c1nc(Cc2cccc(Br)c2)no1
InChIInChI=1S/C14H16BrN3OS/c1-16-12-8-20-7-11(12)14-17-13(18-19-14)6-9-3-2-4-10(15)5-9/h2-5,11-12,16H,6-8H2,1H3
InChIKeyLEYSOZNNMPQVCL-UHFFFAOYSA-N
XLogP2.84
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.27
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-methyl-4-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine
CID 83200492
4-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylcyclohexan-1-amine
CID 63348650
4-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-ethylthiolan-3-amine
CID 83191951
N-methyl-4-(3-propyl-1,2,4-oxadiazol-5-yl)thiolan-3-amine
CID 83201061
2-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]cycloheptan-1-ol
CID 63345954
4-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-N-methylthiolan-3-amine
CID 83201558
4-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-ethylthiolan-3-amine
CID 83191941
N-ethyl-4-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]thiolan-3-amine
CID 83191950
4-[3-(ethoxymethyl)-1,2,4-oxadiazol-5-yl]-N-methylthiolan-3-amine
CID 83200736
3-[(3-bromophenyl)methyl]-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 93244202
4-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-methylthiolan-3-amine
CID 83192305
4-[3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-methylthiolan-3-amine
CID 83192311

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylthiolan-3-amine?
The IUPAC name of 4-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylthiolan-3-amine (CID 83201394) is 4-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylthiolan-3-amine.
What is the SMILES notation for 4-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylthiolan-3-amine?
The canonical SMILES for 4-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylthiolan-3-amine is CNC1CSCC1c1nc(Cc2cccc(Br)c2)no1.
What is the InChIKey of 4-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylthiolan-3-amine?
The InChIKey is LEYSOZNNMPQVCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3OS/c1-16-12-8-20-7-11(12)14-17-13(18-19-14)6-9-3-2-4-10(15)5-9/h2-5,11-12,16H,6-8H2,1H3.
What are the key properties of 4-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylthiolan-3-amine?
4-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylthiolan-3-amine has a molecular weight of 354.27 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylthiolan-3-amine is sourced from PubChem (CID 83201394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).