[4-[(1-methylimidazol-2-yl)-sulfanylmethyl]phenyl] 4-(4-pyridin-2-yloxyphenoxy)piperidine-1-carboxylate

C28H28N4O4S — CID 87913870

IUPAC[4-[(1-methylimidazol-2-yl)-sulfanylmethyl]phenyl] 4-(4-pyridin-2-yloxyphenoxy)piperidine-1-carboxylate
SMILESCn1ccnc1C(S)c1ccc(OC(=O)N2CCC(Oc3ccc(Oc4ccccn4)cc3)CC2)cc1
InChIInChI=1S/C28H28N4O4S/c1-31-19-16-30-27(31)26(37)20-5-7-23(8-6-20)36-28(33)32-17-13-24(14-18-32)34-21-9-11-22(12-10-21)35-25-4-2-3-15-29-25/h2-12,15-16,19,24,26,37H,13-14,17-18H2,1H3
InChIKeyZNUPUJTXEZUWSM-UHFFFAOYSA-N
MW516.62 g/mol
LogP5.67
Rot. Bonds7

About [4-[(1-methylimidazol-2-yl)-sulfanylmethyl]phenyl] 4-(4-pyridin-2-yloxyphenoxy)piperidine-1-carboxylate

[4-[(1-methylimidazol-2-yl)-sulfanylmethyl]phenyl] 4-(4-pyridin-2-yloxyphenoxy)piperidine-1-carboxylate (PubChem CID 87913870) has the molecular formula C28H28N4O4S and a molecular weight of 516.62 g/mol. Its IUPAC name is [4-[(1-methylimidazol-2-yl)-sulfanylmethyl]phenyl] 4-(4-pyridin-2-yloxyphenoxy)piperidine-1-carboxylate.

Molecular Properties

Compound Name[4-[(1-methylimidazol-2-yl)-sulfanylmethyl]phenyl] 4-(4-pyridin-2-yloxyphenoxy)piperidine-1-carboxylate
PubChem CID87913870
Molecular FormulaC28H28N4O4S
Molecular Weight516.62 g/mol
Exact Mass516.18
IUPAC Name[4-[(1-methylimidazol-2-yl)-sulfanylmethyl]phenyl] 4-(4-pyridin-2-yloxyphenoxy)piperidine-1-carboxylate
SMILESCn1ccnc1C(S)c1ccc(OC(=O)N2CCC(Oc3ccc(Oc4ccccn4)cc3)CC2)cc1
InChIInChI=1S/C28H28N4O4S/c1-31-19-16-30-27(31)26(37)20-5-7-23(8-6-20)36-28(33)32-17-13-24(14-18-32)34-21-9-11-22(12-10-21)35-25-4-2-3-15-29-25/h2-12,15-16,19,24,26,37H,13-14,17-18H2,1H3
InChIKeyZNUPUJTXEZUWSM-UHFFFAOYSA-N
XLogP5.67
TPSA78.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.62
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(1-methylimidazol-2-yl)-sulfanylmethyl]phenyl] 4-(4-pyridin-2-yloxyphenoxy)piperidine-1-carboxylate?
The IUPAC name of [4-[(1-methylimidazol-2-yl)-sulfanylmethyl]phenyl] 4-(4-pyridin-2-yloxyphenoxy)piperidine-1-carboxylate (CID 87913870) is [4-[(1-methylimidazol-2-yl)-sulfanylmethyl]phenyl] 4-(4-pyridin-2-yloxyphenoxy)piperidine-1-carboxylate.
What is the SMILES notation for [4-[(1-methylimidazol-2-yl)-sulfanylmethyl]phenyl] 4-(4-pyridin-2-yloxyphenoxy)piperidine-1-carboxylate?
The canonical SMILES for [4-[(1-methylimidazol-2-yl)-sulfanylmethyl]phenyl] 4-(4-pyridin-2-yloxyphenoxy)piperidine-1-carboxylate is Cn1ccnc1C(S)c1ccc(OC(=O)N2CCC(Oc3ccc(Oc4ccccn4)cc3)CC2)cc1.
What is the InChIKey of [4-[(1-methylimidazol-2-yl)-sulfanylmethyl]phenyl] 4-(4-pyridin-2-yloxyphenoxy)piperidine-1-carboxylate?
The InChIKey is ZNUPUJTXEZUWSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O4S/c1-31-19-16-30-27(31)26(37)20-5-7-23(8-6-20)36-28(33)32-17-13-24(14-18-32)34-21-9-11-22(12-10-21)35-25-4-2-3-15-29-25/h2-12,15-16,19,24,26,37H,13-14,17-18H2,1H3.
What are the key properties of [4-[(1-methylimidazol-2-yl)-sulfanylmethyl]phenyl] 4-(4-pyridin-2-yloxyphenoxy)piperidine-1-carboxylate?
[4-[(1-methylimidazol-2-yl)-sulfanylmethyl]phenyl] 4-(4-pyridin-2-yloxyphenoxy)piperidine-1-carboxylate has a molecular weight of 516.62 g/mol, XLogP of 5.67, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1-methylimidazol-2-yl)-sulfanylmethyl]phenyl] 4-(4-pyridin-2-yloxyphenoxy)piperidine-1-carboxylate is sourced from PubChem (CID 87913870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).