1-[5-[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine

C16H18FN3O2S — CID 120868018

IUPAC1-[5-[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
SMILESCNC(C)Cc1noc(-c2sc3cccc(F)c3c2COC)n1
InChIInChI=1S/C16H18FN3O2S/c1-9(18-2)7-13-19-16(22-20-13)15-10(8-21-3)14-11(17)5-4-6-12(14)23-15/h4-6,9,18H,7-8H2,1-3H3
InChIKeyXMACVPTUAMSDNJ-UHFFFAOYSA-N
MW335.40 g/mol
LogP3.39
Rot. Bonds6

About 1-[5-[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine

1-[5-[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine (PubChem CID 120868018) has the molecular formula C16H18FN3O2S and a molecular weight of 335.40 g/mol. Its IUPAC name is 1-[5-[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine.

Molecular Properties

Compound Name1-[5-[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
PubChem CID120868018
Molecular FormulaC16H18FN3O2S
Molecular Weight335.40 g/mol
Exact Mass335.11
IUPAC Name1-[5-[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
SMILESCNC(C)Cc1noc(-c2sc3cccc(F)c3c2COC)n1
InChIInChI=1S/C16H18FN3O2S/c1-9(18-2)7-13-19-16(22-20-13)15-10(8-21-3)14-11(17)5-4-6-12(14)23-15/h4-6,9,18H,7-8H2,1-3H3
InChIKeyXMACVPTUAMSDNJ-UHFFFAOYSA-N
XLogP3.39
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[5-[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120862731
1-[5-(5-fluoro-3-methyl-1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
CID 120865361
1-[5-[3-(methoxymethyl)-1-benzofuran-2-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
CID 120866005
1-[5-[2-(4-fluoro-3-methylphenyl)-4-methyl-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
CID 167754083
1-[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
CID 115079254
N-methyl-1-[5-(3-propan-2-ylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]propan-2-amine
CID 120868338
1-[5-[5-(4-fluorophenyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
CID 120866174
4-fluoro-3-(methoxymethyl)-N-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1-benzothiophene-2-carboxamide
CID 95151988
1-[5-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
CID 120867444
1-[5-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
CID 120866337
1-[5-(5-bromo-2-fluorophenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
CID 120866083
1-[5-[2-(5-chlorothiophen-2-yl)-4-methyl-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
CID 120867019

Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine?
The IUPAC name of 1-[5-[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine (CID 120868018) is 1-[5-[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine.
What is the SMILES notation for 1-[5-[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine?
The canonical SMILES for 1-[5-[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine is CNC(C)Cc1noc(-c2sc3cccc(F)c3c2COC)n1.
What is the InChIKey of 1-[5-[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine?
The InChIKey is XMACVPTUAMSDNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3O2S/c1-9(18-2)7-13-19-16(22-20-13)15-10(8-21-3)14-11(17)5-4-6-12(14)23-15/h4-6,9,18H,7-8H2,1-3H3.
What are the key properties of 1-[5-[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine?
1-[5-[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine has a molecular weight of 335.40 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine is sourced from PubChem (CID 120868018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).