N-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-1-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methanamine

C14H13BrF3N5OS — CID 56508735

IUPACN-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-1-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methanamine
SMILESCN(Cc1nc(-c2cc(Br)cs2)no1)Cc1nccn1CC(F)(F)F
InChIInChI=1S/C14H13BrF3N5OS/c1-22(5-11-19-2-3-23(11)8-14(16,17)18)6-12-20-13(21-24-12)10-4-9(15)7-25-10/h2-4,7H,5-6,8H2,1H3
InChIKeyXVGITAJXTDPWSJ-UHFFFAOYSA-N
MW436.26 g/mol
LogP3.95
Rot. Bonds6

About N-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-1-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methanamine

N-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-1-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methanamine (PubChem CID 56508735) has the molecular formula C14H13BrF3N5OS and a molecular weight of 436.26 g/mol. Its IUPAC name is N-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-1-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methanamine.

Molecular Properties

Compound NameN-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-1-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methanamine
PubChem CID56508735
Molecular FormulaC14H13BrF3N5OS
Molecular Weight436.26 g/mol
Exact Mass435.00
IUPAC NameN-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-1-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methanamine
SMILESCN(Cc1nc(-c2cc(Br)cs2)no1)Cc1nccn1CC(F)(F)F
InChIInChI=1S/C14H13BrF3N5OS/c1-22(5-11-19-2-3-23(11)8-14(16,17)18)6-12-20-13(21-24-12)10-4-9(15)7-25-10/h2-4,7H,5-6,8H2,1H3
InChIKeyXVGITAJXTDPWSJ-UHFFFAOYSA-N
XLogP3.95
TPSA59.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.26
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-1-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methanamine?
The IUPAC name of N-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-1-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methanamine (CID 56508735) is N-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-1-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methanamine.
What is the SMILES notation for N-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-1-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methanamine?
The canonical SMILES for N-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-1-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methanamine is CN(Cc1nc(-c2cc(Br)cs2)no1)Cc1nccn1CC(F)(F)F.
What is the InChIKey of N-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-1-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methanamine?
The InChIKey is XVGITAJXTDPWSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrF3N5OS/c1-22(5-11-19-2-3-23(11)8-14(16,17)18)6-12-20-13(21-24-12)10-4-9(15)7-25-10/h2-4,7H,5-6,8H2,1H3.
What are the key properties of N-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-1-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methanamine?
N-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-1-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methanamine has a molecular weight of 436.26 g/mol, XLogP of 3.95, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-1-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methanamine is sourced from PubChem (CID 56508735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).