2-[2-[[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]methyl]-4-thiophen-2-ylphenoxy]acetic acid

C18H19N3O4S — CID 118760034

IUPAC2-[2-[[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]methyl]-4-thiophen-2-ylphenoxy]acetic acid
SMILESCc1nonc1CN(C)Cc1cc(-c2cccs2)ccc1OCC(=O)O
InChIInChI=1S/C18H19N3O4S/c1-12-15(20-25-19-12)10-21(2)9-14-8-13(17-4-3-7-26-17)5-6-16(14)24-11-18(22)23/h3-8H,9-11H2,1-2H3,(H,22,23)
InChIKeyFGHQJTYPBZLILW-UHFFFAOYSA-N
MW373.43 g/mol
LogP3.20
Rot. Bonds8

About 2-[2-[[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]methyl]-4-thiophen-2-ylphenoxy]acetic acid

2-[2-[[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]methyl]-4-thiophen-2-ylphenoxy]acetic acid (PubChem CID 118760034) has the molecular formula C18H19N3O4S and a molecular weight of 373.43 g/mol. Its IUPAC name is 2-[2-[[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]methyl]-4-thiophen-2-ylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]methyl]-4-thiophen-2-ylphenoxy]acetic acid
PubChem CID118760034
Molecular FormulaC18H19N3O4S
Molecular Weight373.43 g/mol
Exact Mass373.11
IUPAC Name2-[2-[[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]methyl]-4-thiophen-2-ylphenoxy]acetic acid
SMILESCc1nonc1CN(C)Cc1cc(-c2cccs2)ccc1OCC(=O)O
InChIInChI=1S/C18H19N3O4S/c1-12-15(20-25-19-12)10-21(2)9-14-8-13(17-4-3-7-26-17)5-6-16(14)24-11-18(22)23/h3-8H,9-11H2,1-2H3,(H,22,23)
InChIKeyFGHQJTYPBZLILW-UHFFFAOYSA-N
XLogP3.20
TPSA88.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]methyl]-4-thiophen-2-ylphenoxy]acetic acid?
The IUPAC name of 2-[2-[[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]methyl]-4-thiophen-2-ylphenoxy]acetic acid (CID 118760034) is 2-[2-[[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]methyl]-4-thiophen-2-ylphenoxy]acetic acid.
What is the SMILES notation for 2-[2-[[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]methyl]-4-thiophen-2-ylphenoxy]acetic acid?
The canonical SMILES for 2-[2-[[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]methyl]-4-thiophen-2-ylphenoxy]acetic acid is Cc1nonc1CN(C)Cc1cc(-c2cccs2)ccc1OCC(=O)O.
What is the InChIKey of 2-[2-[[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]methyl]-4-thiophen-2-ylphenoxy]acetic acid?
The InChIKey is FGHQJTYPBZLILW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4S/c1-12-15(20-25-19-12)10-21(2)9-14-8-13(17-4-3-7-26-17)5-6-16(14)24-11-18(22)23/h3-8H,9-11H2,1-2H3,(H,22,23).
What are the key properties of 2-[2-[[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]methyl]-4-thiophen-2-ylphenoxy]acetic acid?
2-[2-[[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]methyl]-4-thiophen-2-ylphenoxy]acetic acid has a molecular weight of 373.43 g/mol, XLogP of 3.20, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]methyl]-4-thiophen-2-ylphenoxy]acetic acid is sourced from PubChem (CID 118760034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).