[4-[1H-imidazol-2-yl(sulfanyl)methyl]phenyl] 4-(4-pyridin-2-yloxyphenoxy)piperidine-1-carboxylate

C27H26N4O4S — CID 87913934

IUPAC[4-[1H-imidazol-2-yl(sulfanyl)methyl]phenyl] 4-(4-pyridin-2-yloxyphenoxy)piperidine-1-carboxylate
SMILESO=C(Oc1ccc(C(S)c2ncc[nH]2)cc1)N1CCC(Oc2ccc(Oc3ccccn3)cc2)CC1
InChIInChI=1S/C27H26N4O4S/c32-27(35-22-6-4-19(5-7-22)25(36)26-29-15-16-30-26)31-17-12-23(13-18-31)33-20-8-10-21(11-9-20)34-24-3-1-2-14-28-24/h1-11,14-16,23,25,36H,12-13,17-18H2,(H,29,30)
InChIKeyVECIHDFVXWEFHR-UHFFFAOYSA-N
MW502.60 g/mol
LogP5.66
Rot. Bonds7

About [4-[1H-imidazol-2-yl(sulfanyl)methyl]phenyl] 4-(4-pyridin-2-yloxyphenoxy)piperidine-1-carboxylate

[4-[1H-imidazol-2-yl(sulfanyl)methyl]phenyl] 4-(4-pyridin-2-yloxyphenoxy)piperidine-1-carboxylate (PubChem CID 87913934) has the molecular formula C27H26N4O4S and a molecular weight of 502.60 g/mol. Its IUPAC name is [4-[1H-imidazol-2-yl(sulfanyl)methyl]phenyl] 4-(4-pyridin-2-yloxyphenoxy)piperidine-1-carboxylate.

Molecular Properties

Compound Name[4-[1H-imidazol-2-yl(sulfanyl)methyl]phenyl] 4-(4-pyridin-2-yloxyphenoxy)piperidine-1-carboxylate
PubChem CID87913934
Molecular FormulaC27H26N4O4S
Molecular Weight502.60 g/mol
Exact Mass502.17
IUPAC Name[4-[1H-imidazol-2-yl(sulfanyl)methyl]phenyl] 4-(4-pyridin-2-yloxyphenoxy)piperidine-1-carboxylate
SMILESO=C(Oc1ccc(C(S)c2ncc[nH]2)cc1)N1CCC(Oc2ccc(Oc3ccccn3)cc2)CC1
InChIInChI=1S/C27H26N4O4S/c32-27(35-22-6-4-19(5-7-22)25(36)26-29-15-16-30-26)31-17-12-23(13-18-31)33-20-8-10-21(11-9-20)34-24-3-1-2-14-28-24/h1-11,14-16,23,25,36H,12-13,17-18H2,(H,29,30)
InChIKeyVECIHDFVXWEFHR-UHFFFAOYSA-N
XLogP5.66
TPSA89.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.60
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[4-[(1-methylimidazol-2-yl)-sulfanylmethyl]phenyl] 4-(4-pyridin-2-yloxyphenoxy)piperidine-1-carboxylate
CID 87913870
4-[1-(4-benzamidophenoxy)carbonylpiperidin-4-yl]oxybenzoic acid;(4-benzamidophenyl) 4-(4-pyridin-2-yloxyphenoxy)piperidine-1-carboxylate
CID 161239986
[4-[1H-imidazol-2-yl(sulfanyl)methyl]phenyl] 4-(3-pyridin-2-ylpropyl)piperazine-1-carboxylate
CID 87940474
[4-[1H-imidazol-2-yl(sulfanyl)methyl]phenyl] 4-[(6-methyl-2-pyridinyl)methyl]piperazine-1-carboxylate
CID 87940454
phenyl 4-phenoxypiperidine-1-carboxylate
CID 110396730
[4-[1H-imidazol-2-yl(sulfanyl)methyl]phenyl] 4-[2-(1-methylimidazol-4-yl)ethyl]piperazine-1-carboxylate
CID 87940573
2-[4-[1-[4-[(1-methylimidazol-2-yl)-sulfanylmethyl]phenoxy]carbonylpiperidin-4-yl]oxyphenyl]acetic acid
CID 87913898
phenyl 4-(4-methylphenoxy)piperidine-1-carboxylate
CID 110397090
[4-[(1-methylimidazol-2-yl)-sulfanylmethyl]phenyl] 4-(1H-imidazol-2-ylsulfanyl)piperidine-1-carboxylate
CID 87913938
2-[4-[1-[4-[2-(1H-imidazol-2-ylsulfanyl)ethyl]phenoxy]carbonylpiperidin-4-yl]oxyphenyl]acetic acid
CID 11190842
1-(4-pyridin-2-yloxypiperidin-1-yl)ethanone
CID 71798593
2-phenoxy-1-(4-pyridin-2-yloxypiperidin-1-yl)propan-1-one
CID 71798614

Frequently Asked Questions

What is the IUPAC name of [4-[1H-imidazol-2-yl(sulfanyl)methyl]phenyl] 4-(4-pyridin-2-yloxyphenoxy)piperidine-1-carboxylate?
The IUPAC name of [4-[1H-imidazol-2-yl(sulfanyl)methyl]phenyl] 4-(4-pyridin-2-yloxyphenoxy)piperidine-1-carboxylate (CID 87913934) is [4-[1H-imidazol-2-yl(sulfanyl)methyl]phenyl] 4-(4-pyridin-2-yloxyphenoxy)piperidine-1-carboxylate.
What is the SMILES notation for [4-[1H-imidazol-2-yl(sulfanyl)methyl]phenyl] 4-(4-pyridin-2-yloxyphenoxy)piperidine-1-carboxylate?
The canonical SMILES for [4-[1H-imidazol-2-yl(sulfanyl)methyl]phenyl] 4-(4-pyridin-2-yloxyphenoxy)piperidine-1-carboxylate is O=C(Oc1ccc(C(S)c2ncc[nH]2)cc1)N1CCC(Oc2ccc(Oc3ccccn3)cc2)CC1.
What is the InChIKey of [4-[1H-imidazol-2-yl(sulfanyl)methyl]phenyl] 4-(4-pyridin-2-yloxyphenoxy)piperidine-1-carboxylate?
The InChIKey is VECIHDFVXWEFHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O4S/c32-27(35-22-6-4-19(5-7-22)25(36)26-29-15-16-30-26)31-17-12-23(13-18-31)33-20-8-10-21(11-9-20)34-24-3-1-2-14-28-24/h1-11,14-16,23,25,36H,12-13,17-18H2,(H,29,30).
What are the key properties of [4-[1H-imidazol-2-yl(sulfanyl)methyl]phenyl] 4-(4-pyridin-2-yloxyphenoxy)piperidine-1-carboxylate?
[4-[1H-imidazol-2-yl(sulfanyl)methyl]phenyl] 4-(4-pyridin-2-yloxyphenoxy)piperidine-1-carboxylate has a molecular weight of 502.60 g/mol, XLogP of 5.66, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1H-imidazol-2-yl(sulfanyl)methyl]phenyl] 4-(4-pyridin-2-yloxyphenoxy)piperidine-1-carboxylate is sourced from PubChem (CID 87913934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).