N-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-1-[4-(difluoromethoxy)-3-methoxyphenyl]-N-methylmethanamine

C17H16BrF2N3O3S — CID 55912720

IUPACN-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-1-[4-(difluoromethoxy)-3-methoxyphenyl]-N-methylmethanamine
SMILESCOc1cc(CN(C)Cc2nc(-c3cc(Br)cs3)no2)ccc1OC(F)F
InChIInChI=1S/C17H16BrF2N3O3S/c1-23(7-10-3-4-12(25-17(19)20)13(5-10)24-2)8-15-21-16(22-26-15)14-6-11(18)9-27-14/h3-6,9,17H,7-8H2,1-2H3
InChIKeyGBTJUDPYXYOCFE-UHFFFAOYSA-N
MW460.30 g/mol
LogP4.80
Rot. Bonds8

About N-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-1-[4-(difluoromethoxy)-3-methoxyphenyl]-N-methylmethanamine

N-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-1-[4-(difluoromethoxy)-3-methoxyphenyl]-N-methylmethanamine (PubChem CID 55912720) has the molecular formula C17H16BrF2N3O3S and a molecular weight of 460.30 g/mol. Its IUPAC name is N-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-1-[4-(difluoromethoxy)-3-methoxyphenyl]-N-methylmethanamine.

Molecular Properties

Compound NameN-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-1-[4-(difluoromethoxy)-3-methoxyphenyl]-N-methylmethanamine
PubChem CID55912720
Molecular FormulaC17H16BrF2N3O3S
Molecular Weight460.30 g/mol
Exact Mass459.01
IUPAC NameN-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-1-[4-(difluoromethoxy)-3-methoxyphenyl]-N-methylmethanamine
SMILESCOc1cc(CN(C)Cc2nc(-c3cc(Br)cs3)no2)ccc1OC(F)F
InChIInChI=1S/C17H16BrF2N3O3S/c1-23(7-10-3-4-12(25-17(19)20)13(5-10)24-2)8-15-21-16(22-26-15)14-6-11(18)9-27-14/h3-6,9,17H,7-8H2,1-2H3
InChIKeyGBTJUDPYXYOCFE-UHFFFAOYSA-N
XLogP4.80
TPSA60.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.30
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylmethanamine
CID 41294544
1-[4-(difluoromethoxy)-3-methoxyphenyl]-N-methyl-N-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]methanamine
CID 51310511
1-(4-bromophenyl)-N-[[3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-N-methylmethanamine
CID 78815340
1-(3,4-dimethoxyphenyl)-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]methanamine
CID 9058292
N-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-3-phenylpropan-1-amine
CID 46458812
4-[[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]methyl]-N-methylbenzamide
CID 55912584
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N-methyl-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 31327852
2-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]acetamide
CID 47324014
1-[4-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methoxy]-3-methoxyphenyl]ethanone
CID 55923618
3-[(4-bromothiophen-2-yl)methyl]-1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-1-methylurea
CID 55809265
2-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl-methylamino]propanoic acid;hydrochloride
CID 119912734
(2S)-2-[2-methoxy-4-[[methyl-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]amino]methyl]phenoxy]propanoic acid
CID 99945626

Frequently Asked Questions

What is the IUPAC name of N-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-1-[4-(difluoromethoxy)-3-methoxyphenyl]-N-methylmethanamine?
The IUPAC name of N-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-1-[4-(difluoromethoxy)-3-methoxyphenyl]-N-methylmethanamine (CID 55912720) is N-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-1-[4-(difluoromethoxy)-3-methoxyphenyl]-N-methylmethanamine.
What is the SMILES notation for N-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-1-[4-(difluoromethoxy)-3-methoxyphenyl]-N-methylmethanamine?
The canonical SMILES for N-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-1-[4-(difluoromethoxy)-3-methoxyphenyl]-N-methylmethanamine is COc1cc(CN(C)Cc2nc(-c3cc(Br)cs3)no2)ccc1OC(F)F.
What is the InChIKey of N-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-1-[4-(difluoromethoxy)-3-methoxyphenyl]-N-methylmethanamine?
The InChIKey is GBTJUDPYXYOCFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrF2N3O3S/c1-23(7-10-3-4-12(25-17(19)20)13(5-10)24-2)8-15-21-16(22-26-15)14-6-11(18)9-27-14/h3-6,9,17H,7-8H2,1-2H3.
What are the key properties of N-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-1-[4-(difluoromethoxy)-3-methoxyphenyl]-N-methylmethanamine?
N-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-1-[4-(difluoromethoxy)-3-methoxyphenyl]-N-methylmethanamine has a molecular weight of 460.30 g/mol, XLogP of 4.80, 8 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]-1-[4-(difluoromethoxy)-3-methoxyphenyl]-N-methylmethanamine is sourced from PubChem (CID 55912720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).