(R)-cyclohexyl-phenyl-[5-[[3-(phenylsulfanylmethyl)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]methanolate

C30H37N3O2S — CID 25007041

About (R)-cyclohexyl-phenyl-[5-[[3-(phenylsulfanylmethyl)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]methanolate

(R)-cyclohexyl-phenyl-[5-[[3-(phenylsulfanylmethyl)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]methanolate (PubChem CID 25007041) has the molecular formula C30H37N3O2S and a molecular weight of 503.71 g/mol. Its IUPAC name is (R)-cyclohexyl-phenyl-[5-[[3-(phenylsulfanylmethyl)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]methanolate.

Molecular Properties

• Compound Name: (R)-cyclohexyl-phenyl-[5-[[3-(phenylsulfanylmethyl)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]methanolate
• PubChem CID: 25007041
• Molecular Formula: C30H37N3O2S
• Molecular Weight: 503.71 g/mol
• Exact Mass: 503.26
• IUPAC Name: (R)-cyclohexyl-phenyl-[5-[[3-(phenylsulfanylmethyl)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]methanolate
• SMILES: [O-][C@](c1ccccc1)(c1noc(C[N+]23CCC(CC2)C(CSc2ccccc2)C3)n1)C1CCCCC1
• InChI: InChI=1S/C30H37N3O2S/c34-30(25-10-4-1-5-11-25,26-12-6-2-7-13-26)29-31-28(35-32-29)21-33-18-16-23(17-19-33)24(20-33)22-36-27-14-8-3-9-15-27/h1,3-5,8-11,14-15,23-24,26H,2,6-7,12-13,16-22H2/t23?,24?,30-,33?/m0/s1
• InChIKey: VFLQSGMZKOEKGP-UADQEALISA-N
• XLogP: 5.40
• TPSA: 61.98 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.71
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (R)-cyclohexyl-phenyl-[5-[[3-(phenylsulfanylmethyl)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]methanolate?

The IUPAC name of (R)-cyclohexyl-phenyl-[5-[[3-(phenylsulfanylmethyl)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]methanolate (CID 25007041) is (R)-cyclohexyl-phenyl-[5-[[3-(phenylsulfanylmethyl)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]methanolate.

What is the SMILES notation for (R)-cyclohexyl-phenyl-[5-[[3-(phenylsulfanylmethyl)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]methanolate?

The canonical SMILES for (R)-cyclohexyl-phenyl-[5-[[3-(phenylsulfanylmethyl)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]methanolate is [O-][C@](c1ccccc1)(c1noc(C[N+]23CCC(CC2)C(CSc2ccccc2)C3)n1)C1CCCCC1.

What is the InChIKey of (R)-cyclohexyl-phenyl-[5-[[3-(phenylsulfanylmethyl)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]methanolate?

The InChIKey is VFLQSGMZKOEKGP-UADQEALISA-N. The full InChI is InChI=1S/C30H37N3O2S/c34-30(25-10-4-1-5-11-25,26-12-6-2-7-13-26)29-31-28(35-32-29)21-33-18-16-23(17-19-33)24(20-33)22-36-27-14-8-3-9-15-27/h1,3-5,8-11,14-15,23-24,26H,2,6-7,12-13,16-22H2/t23?,24?,30-,33?/m0/s1.

What are the key properties of (R)-cyclohexyl-phenyl-[5-[[3-(phenylsulfanylmethyl)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]methanolate?

(R)-cyclohexyl-phenyl-[5-[[3-(phenylsulfanylmethyl)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]methanolate has a molecular weight of 503.71 g/mol, XLogP of 5.40, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (R)-cyclohexyl-phenyl-[5-[[3-(phenylsulfanylmethyl)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]methanolate is sourced from PubChem (CID 25007041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).