3-fluoro-4-(2-methoxyphenoxy)-N-[1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethyl]aniline

C21H18FN3O3S — CID 60583139

IUPAC3-fluoro-4-(2-methoxyphenoxy)-N-[1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethyl]aniline
SMILESCOc1ccccc1Oc1ccc(NC(C)c2nc(-c3cccs3)no2)cc1F
InChIInChI=1S/C21H18FN3O3S/c1-13(21-24-20(25-28-21)19-8-5-11-29-19)23-14-9-10-16(15(22)12-14)27-18-7-4-3-6-17(18)26-2/h3-13,23H,1-2H3
InChIKeyQEGVAKVEDMFPBF-UHFFFAOYSA-N
MW411.46 g/mol
LogP5.91
Rot. Bonds7

About 3-fluoro-4-(2-methoxyphenoxy)-N-[1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethyl]aniline

3-fluoro-4-(2-methoxyphenoxy)-N-[1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethyl]aniline (PubChem CID 60583139) has the molecular formula C21H18FN3O3S and a molecular weight of 411.46 g/mol. Its IUPAC name is 3-fluoro-4-(2-methoxyphenoxy)-N-[1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethyl]aniline.

Molecular Properties

Compound Name3-fluoro-4-(2-methoxyphenoxy)-N-[1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethyl]aniline
PubChem CID60583139
Molecular FormulaC21H18FN3O3S
Molecular Weight411.46 g/mol
Exact Mass411.11
IUPAC Name3-fluoro-4-(2-methoxyphenoxy)-N-[1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethyl]aniline
SMILESCOc1ccccc1Oc1ccc(NC(C)c2nc(-c3cccs3)no2)cc1F
InChIInChI=1S/C21H18FN3O3S/c1-13(21-24-20(25-28-21)19-8-5-11-29-19)23-14-9-10-16(15(22)12-14)27-18-7-4-3-6-17(18)26-2/h3-13,23H,1-2H3
InChIKeyQEGVAKVEDMFPBF-UHFFFAOYSA-N
XLogP5.91
TPSA69.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.46
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 51078417
2-methyl-N-[1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-1H-indol-5-amine
CID 91642725
[3-[1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethylamino]phenyl]methanol
CID 110888227
5-[[(1S)-1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethyl]amino]-3H-1,3-benzoxazol-2-one
CID 95299328
2-hydroxy-N-[3-[1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethylamino]phenyl]acetamide
CID 111110044
6-[1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethylamino]-3,4-dihydro-1H-quinolin-2-one
CID 71942292
N-[1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethyl]propan-1-amine
CID 60752359
methyl (3R)-3-[(1R)-1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethyl]sulfanylbutanoate
CID 96550466
5-[(1R)-1-(4-methoxyphenyl)sulfanylethyl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 33298119
2,2-dimethyl-N-[1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethyl]propanamide
CID 138997359
(1S)-1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethanamine
CID 40800258
3,4-difluoro-N-[1-(2-methoxyphenyl)ethyl]aniline
CID 43193828

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(2-methoxyphenoxy)-N-[1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethyl]aniline?
The IUPAC name of 3-fluoro-4-(2-methoxyphenoxy)-N-[1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethyl]aniline (CID 60583139) is 3-fluoro-4-(2-methoxyphenoxy)-N-[1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethyl]aniline.
What is the SMILES notation for 3-fluoro-4-(2-methoxyphenoxy)-N-[1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethyl]aniline?
The canonical SMILES for 3-fluoro-4-(2-methoxyphenoxy)-N-[1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethyl]aniline is COc1ccccc1Oc1ccc(NC(C)c2nc(-c3cccs3)no2)cc1F.
What is the InChIKey of 3-fluoro-4-(2-methoxyphenoxy)-N-[1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethyl]aniline?
The InChIKey is QEGVAKVEDMFPBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O3S/c1-13(21-24-20(25-28-21)19-8-5-11-29-19)23-14-9-10-16(15(22)12-14)27-18-7-4-3-6-17(18)26-2/h3-13,23H,1-2H3.
What are the key properties of 3-fluoro-4-(2-methoxyphenoxy)-N-[1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethyl]aniline?
3-fluoro-4-(2-methoxyphenoxy)-N-[1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethyl]aniline has a molecular weight of 411.46 g/mol, XLogP of 5.91, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(2-methoxyphenoxy)-N-[1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethyl]aniline is sourced from PubChem (CID 60583139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).