3-[4-[5-(4-ethylphenyl)-1,2,4-oxadiazol-3-yl]anilino]cyclopentane-1-carboxylic acid

C22H23N3O3 — CID 123963431

IUPAC3-[4-[5-(4-ethylphenyl)-1,2,4-oxadiazol-3-yl]anilino]cyclopentane-1-carboxylic acid
SMILESCCc1ccc(-c2nc(-c3ccc(NC4CCC(C(=O)O)C4)cc3)no2)cc1
InChIInChI=1S/C22H23N3O3/c1-2-14-3-5-16(6-4-14)21-24-20(25-28-21)15-7-10-18(11-8-15)23-19-12-9-17(13-19)22(26)27/h3-8,10-11,17,19,23H,2,9,12-13H2,1H3,(H,26,27)
InChIKeyWIKSPAKLFUXJOW-UHFFFAOYSA-N
MW377.44 g/mol
LogP4.63
Rot. Bonds6

About 3-[4-[5-(4-ethylphenyl)-1,2,4-oxadiazol-3-yl]anilino]cyclopentane-1-carboxylic acid

3-[4-[5-(4-ethylphenyl)-1,2,4-oxadiazol-3-yl]anilino]cyclopentane-1-carboxylic acid (PubChem CID 123963431) has the molecular formula C22H23N3O3 and a molecular weight of 377.44 g/mol. Its IUPAC name is 3-[4-[5-(4-ethylphenyl)-1,2,4-oxadiazol-3-yl]anilino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name3-[4-[5-(4-ethylphenyl)-1,2,4-oxadiazol-3-yl]anilino]cyclopentane-1-carboxylic acid
PubChem CID123963431
Molecular FormulaC22H23N3O3
Molecular Weight377.44 g/mol
Exact Mass377.17
IUPAC Name3-[4-[5-(4-ethylphenyl)-1,2,4-oxadiazol-3-yl]anilino]cyclopentane-1-carboxylic acid
SMILESCCc1ccc(-c2nc(-c3ccc(NC4CCC(C(=O)O)C4)cc3)no2)cc1
InChIInChI=1S/C22H23N3O3/c1-2-14-3-5-16(6-4-14)21-24-20(25-28-21)15-7-10-18(11-8-15)23-19-12-9-17(13-19)22(26)27/h3-8,10-11,17,19,23H,2,9,12-13H2,1H3,(H,26,27)
InChIKeyWIKSPAKLFUXJOW-UHFFFAOYSA-N
XLogP4.63
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-(4-ethylphenyl)-1,2,4-oxadiazol-3-yl]anilino]cyclopentane-1-carboxylic acid?
The IUPAC name of 3-[4-[5-(4-ethylphenyl)-1,2,4-oxadiazol-3-yl]anilino]cyclopentane-1-carboxylic acid (CID 123963431) is 3-[4-[5-(4-ethylphenyl)-1,2,4-oxadiazol-3-yl]anilino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 3-[4-[5-(4-ethylphenyl)-1,2,4-oxadiazol-3-yl]anilino]cyclopentane-1-carboxylic acid?
The canonical SMILES for 3-[4-[5-(4-ethylphenyl)-1,2,4-oxadiazol-3-yl]anilino]cyclopentane-1-carboxylic acid is CCc1ccc(-c2nc(-c3ccc(NC4CCC(C(=O)O)C4)cc3)no2)cc1.
What is the InChIKey of 3-[4-[5-(4-ethylphenyl)-1,2,4-oxadiazol-3-yl]anilino]cyclopentane-1-carboxylic acid?
The InChIKey is WIKSPAKLFUXJOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3/c1-2-14-3-5-16(6-4-14)21-24-20(25-28-21)15-7-10-18(11-8-15)23-19-12-9-17(13-19)22(26)27/h3-8,10-11,17,19,23H,2,9,12-13H2,1H3,(H,26,27).
What are the key properties of 3-[4-[5-(4-ethylphenyl)-1,2,4-oxadiazol-3-yl]anilino]cyclopentane-1-carboxylic acid?
3-[4-[5-(4-ethylphenyl)-1,2,4-oxadiazol-3-yl]anilino]cyclopentane-1-carboxylic acid has a molecular weight of 377.44 g/mol, XLogP of 4.63, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-(4-ethylphenyl)-1,2,4-oxadiazol-3-yl]anilino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 123963431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).