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

C25H27N3O5S — CID 11190842

IUPAC2-[4-[1-[4-[2-(1H-imidazol-2-ylsulfanyl)ethyl]phenoxy]carbonylpiperidin-4-yl]oxyphenyl]acetic acid
SMILESO=C(O)Cc1ccc(OC2CCN(C(=O)Oc3ccc(CCSc4ncc[nH]4)cc3)CC2)cc1
InChIInChI=1S/C25H27N3O5S/c29-23(30)17-19-3-7-20(8-4-19)32-22-9-14-28(15-10-22)25(31)33-21-5-1-18(2-6-21)11-16-34-24-26-12-13-27-24/h1-8,12-13,22H,9-11,14-17H2,(H,26,27)(H,29,30)
InChIKeyGFONPPGJATYTKF-UHFFFAOYSA-N
MW481.57 g/mol
LogP4.41
Rot. Bonds9

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

2-[4-[1-[4-[2-(1H-imidazol-2-ylsulfanyl)ethyl]phenoxy]carbonylpiperidin-4-yl]oxyphenyl]acetic acid (PubChem CID 11190842) has the molecular formula C25H27N3O5S and a molecular weight of 481.57 g/mol. Its IUPAC name is 2-[4-[1-[4-[2-(1H-imidazol-2-ylsulfanyl)ethyl]phenoxy]carbonylpiperidin-4-yl]oxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[1-[4-[2-(1H-imidazol-2-ylsulfanyl)ethyl]phenoxy]carbonylpiperidin-4-yl]oxyphenyl]acetic acid
PubChem CID11190842
Molecular FormulaC25H27N3O5S
Molecular Weight481.57 g/mol
Exact Mass481.17
IUPAC Name2-[4-[1-[4-[2-(1H-imidazol-2-ylsulfanyl)ethyl]phenoxy]carbonylpiperidin-4-yl]oxyphenyl]acetic acid
SMILESO=C(O)Cc1ccc(OC2CCN(C(=O)Oc3ccc(CCSc4ncc[nH]4)cc3)CC2)cc1
InChIInChI=1S/C25H27N3O5S/c29-23(30)17-19-3-7-20(8-4-19)32-22-9-14-28(15-10-22)25(31)33-21-5-1-18(2-6-21)11-16-34-24-26-12-13-27-24/h1-8,12-13,22H,9-11,14-17H2,(H,26,27)(H,29,30)
InChIKeyGFONPPGJATYTKF-UHFFFAOYSA-N
XLogP4.41
TPSA104.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.57
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[4-[1-[4-[2-(1H-imidazol-2-ylsulfanyl)ethyl]phenoxy]carbonylpiperidin-4-yl]oxyphenyl]acetic acid with MolForge

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Related Compounds

6-[4-[4-[2-(1H-imidazol-2-ylsulfanyl)ethyl]phenoxy]carbonylpiperazin-1-yl]pyridine-3-carboxylic acid
CID 11316958
[4-[2-(1H-imidazol-2-ylsulfanyl)ethyl]phenyl] 4-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]piperidine-1-carboxylate
CID 87913860
2-[4-[1-[4-[(1-methylimidazol-2-yl)-sulfanylmethyl]phenoxy]carbonylpiperidin-4-yl]oxyphenyl]acetic acid
CID 87913898
phenyl 4-phenoxypiperidine-1-carboxylate
CID 110396730
2-[4-[1-[[5-[tert-butylcarbamoyl(sulfanyl)amino]-2-pyridinyl]oxycarbonyl]piperidin-4-yl]oxyphenyl]acetic acid
CID 87877673
[4-[1H-imidazol-2-yl(sulfanyl)methyl]phenyl] 4-(4-pyridin-2-yloxyphenoxy)piperidine-1-carboxylate
CID 87913934
phenyl 4-(4-methylphenoxy)piperidine-1-carboxylate
CID 110397090
1-[4-(4-fluorophenoxy)piperidin-1-yl]-2-phenylethanone
CID 110396939
[4-[(1-methylimidazol-2-yl)-sulfanylmethyl]phenyl] 4-(1H-imidazol-2-ylsulfanyl)piperidine-1-carboxylate
CID 87913938
4-(1H-imidazol-2-ylsulfanylmethyl)piperidine-1-carboxylic acid
CID 91439730
[4-(2-pyridin-4-ylsulfanylethyl)phenyl] 4-(pyrazin-2-ylmethyl)piperazine-1-carboxylate
CID 57455912
benzyl 4-[4-(aminomethyl)phenoxy]piperidine-1-carboxylate
CID 134822051

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[4-[2-(1H-imidazol-2-ylsulfanyl)ethyl]phenoxy]carbonylpiperidin-4-yl]oxyphenyl]acetic acid?
The IUPAC name of 2-[4-[1-[4-[2-(1H-imidazol-2-ylsulfanyl)ethyl]phenoxy]carbonylpiperidin-4-yl]oxyphenyl]acetic acid (CID 11190842) is 2-[4-[1-[4-[2-(1H-imidazol-2-ylsulfanyl)ethyl]phenoxy]carbonylpiperidin-4-yl]oxyphenyl]acetic acid.
What is the SMILES notation for 2-[4-[1-[4-[2-(1H-imidazol-2-ylsulfanyl)ethyl]phenoxy]carbonylpiperidin-4-yl]oxyphenyl]acetic acid?
The canonical SMILES for 2-[4-[1-[4-[2-(1H-imidazol-2-ylsulfanyl)ethyl]phenoxy]carbonylpiperidin-4-yl]oxyphenyl]acetic acid is O=C(O)Cc1ccc(OC2CCN(C(=O)Oc3ccc(CCSc4ncc[nH]4)cc3)CC2)cc1.
What is the InChIKey of 2-[4-[1-[4-[2-(1H-imidazol-2-ylsulfanyl)ethyl]phenoxy]carbonylpiperidin-4-yl]oxyphenyl]acetic acid?
The InChIKey is GFONPPGJATYTKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O5S/c29-23(30)17-19-3-7-20(8-4-19)32-22-9-14-28(15-10-22)25(31)33-21-5-1-18(2-6-21)11-16-34-24-26-12-13-27-24/h1-8,12-13,22H,9-11,14-17H2,(H,26,27)(H,29,30).
What are the key properties of 2-[4-[1-[4-[2-(1H-imidazol-2-ylsulfanyl)ethyl]phenoxy]carbonylpiperidin-4-yl]oxyphenyl]acetic acid?
2-[4-[1-[4-[2-(1H-imidazol-2-ylsulfanyl)ethyl]phenoxy]carbonylpiperidin-4-yl]oxyphenyl]acetic acid has a molecular weight of 481.57 g/mol, XLogP of 4.41, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-[4-[2-(1H-imidazol-2-ylsulfanyl)ethyl]phenoxy]carbonylpiperidin-4-yl]oxyphenyl]acetic acid is sourced from PubChem (CID 11190842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).