4-[2-[4,5-bis(4-methoxyphenyl)-1-pyridin-2-ylimidazol-2-yl]sulfanylethyl]morpholine

C28H30N4O3S — CID 3045450

IUPAC4-[2-[4,5-bis(4-methoxyphenyl)-1-pyridin-2-ylimidazol-2-yl]sulfanylethyl]morpholine
SMILESCOc1ccc(-c2nc(SCCN3CCOCC3)n(-c3ccccn3)c2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C28H30N4O3S/c1-33-23-10-6-21(7-11-23)26-27(22-8-12-24(34-2)13-9-22)32(25-5-3-4-14-29-25)28(30-26)36-20-17-31-15-18-35-19-16-31/h3-14H,15-20H2,1-2H3
InChIKeyOKKAGHXNQXFDSC-UHFFFAOYSA-N
MW502.64 g/mol
LogP5.04
Rot. Bonds9

About 4-[2-[4,5-bis(4-methoxyphenyl)-1-pyridin-2-ylimidazol-2-yl]sulfanylethyl]morpholine

4-[2-[4,5-bis(4-methoxyphenyl)-1-pyridin-2-ylimidazol-2-yl]sulfanylethyl]morpholine (PubChem CID 3045450) has the molecular formula C28H30N4O3S and a molecular weight of 502.64 g/mol. Its IUPAC name is 4-[2-[4,5-bis(4-methoxyphenyl)-1-pyridin-2-ylimidazol-2-yl]sulfanylethyl]morpholine.

Molecular Properties

Compound Name4-[2-[4,5-bis(4-methoxyphenyl)-1-pyridin-2-ylimidazol-2-yl]sulfanylethyl]morpholine
PubChem CID3045450
Molecular FormulaC28H30N4O3S
Molecular Weight502.64 g/mol
Exact Mass502.20
IUPAC Name4-[2-[4,5-bis(4-methoxyphenyl)-1-pyridin-2-ylimidazol-2-yl]sulfanylethyl]morpholine
SMILESCOc1ccc(-c2nc(SCCN3CCOCC3)n(-c3ccccn3)c2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C28H30N4O3S/c1-33-23-10-6-21(7-11-23)26-27(22-8-12-24(34-2)13-9-22)32(25-5-3-4-14-29-25)28(30-26)36-20-17-31-15-18-35-19-16-31/h3-14H,15-20H2,1-2H3
InChIKeyOKKAGHXNQXFDSC-UHFFFAOYSA-N
XLogP5.04
TPSA61.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.64
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4,5-bis(4-methoxyphenyl)-1-pyridin-2-ylimidazol-2-yl]sulfanylethyl]morpholine?
The IUPAC name of 4-[2-[4,5-bis(4-methoxyphenyl)-1-pyridin-2-ylimidazol-2-yl]sulfanylethyl]morpholine (CID 3045450) is 4-[2-[4,5-bis(4-methoxyphenyl)-1-pyridin-2-ylimidazol-2-yl]sulfanylethyl]morpholine.
What is the SMILES notation for 4-[2-[4,5-bis(4-methoxyphenyl)-1-pyridin-2-ylimidazol-2-yl]sulfanylethyl]morpholine?
The canonical SMILES for 4-[2-[4,5-bis(4-methoxyphenyl)-1-pyridin-2-ylimidazol-2-yl]sulfanylethyl]morpholine is COc1ccc(-c2nc(SCCN3CCOCC3)n(-c3ccccn3)c2-c2ccc(OC)cc2)cc1.
What is the InChIKey of 4-[2-[4,5-bis(4-methoxyphenyl)-1-pyridin-2-ylimidazol-2-yl]sulfanylethyl]morpholine?
The InChIKey is OKKAGHXNQXFDSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O3S/c1-33-23-10-6-21(7-11-23)26-27(22-8-12-24(34-2)13-9-22)32(25-5-3-4-14-29-25)28(30-26)36-20-17-31-15-18-35-19-16-31/h3-14H,15-20H2,1-2H3.
What are the key properties of 4-[2-[4,5-bis(4-methoxyphenyl)-1-pyridin-2-ylimidazol-2-yl]sulfanylethyl]morpholine?
4-[2-[4,5-bis(4-methoxyphenyl)-1-pyridin-2-ylimidazol-2-yl]sulfanylethyl]morpholine has a molecular weight of 502.64 g/mol, XLogP of 5.04, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4,5-bis(4-methoxyphenyl)-1-pyridin-2-ylimidazol-2-yl]sulfanylethyl]morpholine is sourced from PubChem (CID 3045450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).