N-[(4-bromothiophen-2-yl)methyl]-1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-methylethanamine

C17H17BrFN3OS — CID 55842352

IUPACN-[(4-bromothiophen-2-yl)methyl]-1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-methylethanamine
SMILESCc1ccc(-c2noc(C(C)N(C)Cc3cc(Br)cs3)n2)cc1F
InChIInChI=1S/C17H17BrFN3OS/c1-10-4-5-12(6-15(10)19)16-20-17(23-21-16)11(2)22(3)8-14-7-13(18)9-24-14/h4-7,9,11H,8H2,1-3H3
InChIKeyLUTBDCXTWVQYEM-UHFFFAOYSA-N
MW410.31 g/mol
LogP5.20
Rot. Bonds5

About N-[(4-bromothiophen-2-yl)methyl]-1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-methylethanamine

N-[(4-bromothiophen-2-yl)methyl]-1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-methylethanamine (PubChem CID 55842352) has the molecular formula C17H17BrFN3OS and a molecular weight of 410.31 g/mol. Its IUPAC name is N-[(4-bromothiophen-2-yl)methyl]-1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-methylethanamine.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)methyl]-1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-methylethanamine
PubChem CID55842352
Molecular FormulaC17H17BrFN3OS
Molecular Weight410.31 g/mol
Exact Mass409.03
IUPAC NameN-[(4-bromothiophen-2-yl)methyl]-1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-methylethanamine
SMILESCc1ccc(-c2noc(C(C)N(C)Cc3cc(Br)cs3)n2)cc1F
InChIInChI=1S/C17H17BrFN3OS/c1-10-4-5-12(6-15(10)19)16-20-17(23-21-16)11(2)22(3)8-14-7-13(18)9-24-14/h4-7,9,11H,8H2,1-3H3
InChIKeyLUTBDCXTWVQYEM-UHFFFAOYSA-N
XLogP5.20
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.31
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[[(1R)-1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-methylamino]methyl]-3H-quinazolin-4-one
CID 135949305
1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanamine;hydrochloride
CID 71756178
(1S)-1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine;hydrochloride
CID 119947990
[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-thiophen-2-ylmethanamine
CID 115284891
4-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]pentanenitrile
CID 106523497
(1R)-1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-amine
CID 104899352
1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 2-(4-bromophenoxy)acetate
CID 46538254
N-[(1R)-1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N-methyl-1-(2-pyridin-4-ylethyl)piperidin-4-amine
CID 97256748
(R)-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine
CID 29288002
5-[1-(4-ethoxyphenoxy)ethyl]-3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazole
CID 112815966
(2S)-3-[(1S)-1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]sulfanylpropane-1,2-diol
CID 97221137
(1S)-1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 66263585

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-methylethanamine?
The IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-methylethanamine (CID 55842352) is N-[(4-bromothiophen-2-yl)methyl]-1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-methylethanamine.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)methyl]-1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-methylethanamine?
The canonical SMILES for N-[(4-bromothiophen-2-yl)methyl]-1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-methylethanamine is Cc1ccc(-c2noc(C(C)N(C)Cc3cc(Br)cs3)n2)cc1F.
What is the InChIKey of N-[(4-bromothiophen-2-yl)methyl]-1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-methylethanamine?
The InChIKey is LUTBDCXTWVQYEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrFN3OS/c1-10-4-5-12(6-15(10)19)16-20-17(23-21-16)11(2)22(3)8-14-7-13(18)9-24-14/h4-7,9,11H,8H2,1-3H3.
What are the key properties of N-[(4-bromothiophen-2-yl)methyl]-1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-methylethanamine?
N-[(4-bromothiophen-2-yl)methyl]-1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-methylethanamine has a molecular weight of 410.31 g/mol, XLogP of 5.20, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromothiophen-2-yl)methyl]-1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-methylethanamine is sourced from PubChem (CID 55842352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).