4-[1-[4-[2-(1H-imidazol-2-ylsulfanyl)ethyl]phenoxy]carbonylpiperidin-4-yl]oxybenzoic acid

C24H25N3O5S — CID 11305870

IUPAC4-[1-[4-[2-(1H-imidazol-2-ylsulfanyl)ethyl]phenoxy]carbonylpiperidin-4-yl]oxybenzoic acid
SMILESO=C(O)c1ccc(OC2CCN(C(=O)Oc3ccc(CCSc4ncc[nH]4)cc3)CC2)cc1
InChIInChI=1S/C24H25N3O5S/c28-22(29)18-3-7-19(8-4-18)31-21-9-14-27(15-10-21)24(30)32-20-5-1-17(2-6-20)11-16-33-23-25-12-13-26-23/h1-8,12-13,21H,9-11,14-16H2,(H,25,26)(H,28,29)
InChIKeyRYUKZIMVKJRYTB-UHFFFAOYSA-N
MW467.55 g/mol
LogP4.48
Rot. Bonds8

About 4-[1-[4-[2-(1H-imidazol-2-ylsulfanyl)ethyl]phenoxy]carbonylpiperidin-4-yl]oxybenzoic acid

4-[1-[4-[2-(1H-imidazol-2-ylsulfanyl)ethyl]phenoxy]carbonylpiperidin-4-yl]oxybenzoic acid (PubChem CID 11305870) has the molecular formula C24H25N3O5S and a molecular weight of 467.55 g/mol. Its IUPAC name is 4-[1-[4-[2-(1H-imidazol-2-ylsulfanyl)ethyl]phenoxy]carbonylpiperidin-4-yl]oxybenzoic acid.

Molecular Properties

Compound Name4-[1-[4-[2-(1H-imidazol-2-ylsulfanyl)ethyl]phenoxy]carbonylpiperidin-4-yl]oxybenzoic acid
PubChem CID11305870
Molecular FormulaC24H25N3O5S
Molecular Weight467.55 g/mol
Exact Mass467.15
IUPAC Name4-[1-[4-[2-(1H-imidazol-2-ylsulfanyl)ethyl]phenoxy]carbonylpiperidin-4-yl]oxybenzoic acid
SMILESO=C(O)c1ccc(OC2CCN(C(=O)Oc3ccc(CCSc4ncc[nH]4)cc3)CC2)cc1
InChIInChI=1S/C24H25N3O5S/c28-22(29)18-3-7-19(8-4-18)31-21-9-14-27(15-10-21)24(30)32-20-5-1-17(2-6-20)11-16-33-23-25-12-13-26-23/h1-8,12-13,21H,9-11,14-16H2,(H,25,26)(H,28,29)
InChIKeyRYUKZIMVKJRYTB-UHFFFAOYSA-N
XLogP4.48
TPSA104.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.55
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-[2-(1H-imidazol-2-ylsulfanyl)ethyl]phenoxy]carbonylpiperidin-4-yl]oxybenzoic acid?
The IUPAC name of 4-[1-[4-[2-(1H-imidazol-2-ylsulfanyl)ethyl]phenoxy]carbonylpiperidin-4-yl]oxybenzoic acid (CID 11305870) is 4-[1-[4-[2-(1H-imidazol-2-ylsulfanyl)ethyl]phenoxy]carbonylpiperidin-4-yl]oxybenzoic acid.
What is the SMILES notation for 4-[1-[4-[2-(1H-imidazol-2-ylsulfanyl)ethyl]phenoxy]carbonylpiperidin-4-yl]oxybenzoic acid?
The canonical SMILES for 4-[1-[4-[2-(1H-imidazol-2-ylsulfanyl)ethyl]phenoxy]carbonylpiperidin-4-yl]oxybenzoic acid is O=C(O)c1ccc(OC2CCN(C(=O)Oc3ccc(CCSc4ncc[nH]4)cc3)CC2)cc1.
What is the InChIKey of 4-[1-[4-[2-(1H-imidazol-2-ylsulfanyl)ethyl]phenoxy]carbonylpiperidin-4-yl]oxybenzoic acid?
The InChIKey is RYUKZIMVKJRYTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O5S/c28-22(29)18-3-7-19(8-4-18)31-21-9-14-27(15-10-21)24(30)32-20-5-1-17(2-6-20)11-16-33-23-25-12-13-26-23/h1-8,12-13,21H,9-11,14-16H2,(H,25,26)(H,28,29).
What are the key properties of 4-[1-[4-[2-(1H-imidazol-2-ylsulfanyl)ethyl]phenoxy]carbonylpiperidin-4-yl]oxybenzoic acid?
4-[1-[4-[2-(1H-imidazol-2-ylsulfanyl)ethyl]phenoxy]carbonylpiperidin-4-yl]oxybenzoic acid has a molecular weight of 467.55 g/mol, XLogP of 4.48, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-[2-(1H-imidazol-2-ylsulfanyl)ethyl]phenoxy]carbonylpiperidin-4-yl]oxybenzoic acid is sourced from PubChem (CID 11305870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).