(R)-cyclohexyl-phenyl-[5-[[(3S)-3-(phenylsulfanylmethyl)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]methanol

C31H39N2O2S+ — CID 25005196

IUPAC(R)-cyclohexyl-phenyl-[5-[[(3S)-3-(phenylsulfanylmethyl)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]methanol
SMILESO[C@](c1ccccc1)(c1ncc(C[N+]23CCC(CC2)[C@H](CSc2ccccc2)C3)o1)C1CCCCC1
InChIInChI=1S/C31H39N2O2S/c34-31(26-10-4-1-5-11-26,27-12-6-2-7-13-27)30-32-20-28(35-30)22-33-18-16-24(17-19-33)25(21-33)23-36-29-14-8-3-9-15-29/h1,3-5,8-11,14-15,20,24-25,27,34H,2,6-7,12-13,16-19,21-23H2/q+1/t24?,25-,31-,33?/m0/s1
InChIKeyDWQMLOIFKZRNBZ-QICMFAHVSA-N
MW503.73 g/mol
LogP6.64
Rot. Bonds8

About (R)-cyclohexyl-phenyl-[5-[[(3S)-3-(phenylsulfanylmethyl)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]methanol

(R)-cyclohexyl-phenyl-[5-[[(3S)-3-(phenylsulfanylmethyl)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]methanol (PubChem CID 25005196) has the molecular formula C31H39N2O2S+ and a molecular weight of 503.73 g/mol. Its IUPAC name is (R)-cyclohexyl-phenyl-[5-[[(3S)-3-(phenylsulfanylmethyl)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]methanol.

Molecular Properties

Compound Name(R)-cyclohexyl-phenyl-[5-[[(3S)-3-(phenylsulfanylmethyl)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]methanol
PubChem CID25005196
Molecular FormulaC31H39N2O2S+
Molecular Weight503.73 g/mol
Exact Mass503.27
IUPAC Name(R)-cyclohexyl-phenyl-[5-[[(3S)-3-(phenylsulfanylmethyl)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]methanol
SMILESO[C@](c1ccccc1)(c1ncc(C[N+]23CCC(CC2)[C@H](CSc2ccccc2)C3)o1)C1CCCCC1
InChIInChI=1S/C31H39N2O2S/c34-31(26-10-4-1-5-11-26,27-12-6-2-7-13-27)30-32-20-28(35-30)22-33-18-16-24(17-19-33)25(21-33)23-36-29-14-8-3-9-15-29/h1,3-5,8-11,14-15,20,24-25,27,34H,2,6-7,12-13,16-19,21-23H2/q+1/t24?,25-,31-,33?/m0/s1
InChIKeyDWQMLOIFKZRNBZ-QICMFAHVSA-N
XLogP6.64
TPSA46.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.73
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (R)-cyclohexyl-phenyl-[5-[[(3S)-3-(phenylsulfanylmethyl)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(S)-[5-(1-azoniabicyclo[2.2.2]octan-1-ylmethyl)-1,3-oxazol-2-yl]-cyclohexyl-phenylmethanol
CID 59226191
(R)-cyclohexyl-[5-[[(3R)-3-(oxan-2-yloxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-phenylmethanol
CID 59226194
(R)-cyclobutyl-phenyl-[5-[(3-phenylmethoxy-1-azoniabicyclo[2.2.2]octan-1-yl)methyl]-1,3-oxazol-2-yl]methanol
CID 25003828
N-[(3R)-1-[[2-[(S)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl]-1-azoniabicyclo[2.2.2]octan-3-yl]-4-(trifluoromethyl)benzamide
CID 25002405
(R)-cyclohexyl-phenyl-[5-[[3-(phenylsulfanylmethyl)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]methanolate
CID 25007041
cyclohexyl-[5-[[3-[(3-fluorophenyl)sulfanylmethyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-phenylmethanol
CID 59226204
(S)-[5-(2-bromoethyl)-1,3-oxazol-2-yl]-cyclohexyl-phenylmethanol
CID 174589979
(R)-[5-[[(3R)-3-benzylsulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-cyclohexyl-phenylmethanolate
CID 25005201
2-[2-(cyclohexyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]acetonitrile
CID 59317013
(R)-cyclohexyl-phenyl-[5-(pyrrolidin-1-ylmethyl)-1,3-oxazol-2-yl]methanol
CID 59317092
(S)-cyclohexyl-phenyl-[5-(piperidin-1-ylmethyl)-1,3-oxazol-2-yl]methanol
CID 59317031
(R)-[5-[[(3R)-3-(3-chlorophenyl)sulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3,4-oxadiazol-2-yl]-cyclohexyl-phenylmethanol chloride
CID 44816902

Frequently Asked Questions

What is the IUPAC name of (R)-cyclohexyl-phenyl-[5-[[(3S)-3-(phenylsulfanylmethyl)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]methanol?
The IUPAC name of (R)-cyclohexyl-phenyl-[5-[[(3S)-3-(phenylsulfanylmethyl)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]methanol (CID 25005196) is (R)-cyclohexyl-phenyl-[5-[[(3S)-3-(phenylsulfanylmethyl)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]methanol.
What is the SMILES notation for (R)-cyclohexyl-phenyl-[5-[[(3S)-3-(phenylsulfanylmethyl)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]methanol?
The canonical SMILES for (R)-cyclohexyl-phenyl-[5-[[(3S)-3-(phenylsulfanylmethyl)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]methanol is O[C@](c1ccccc1)(c1ncc(C[N+]23CCC(CC2)[C@H](CSc2ccccc2)C3)o1)C1CCCCC1.
What is the InChIKey of (R)-cyclohexyl-phenyl-[5-[[(3S)-3-(phenylsulfanylmethyl)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]methanol?
The InChIKey is DWQMLOIFKZRNBZ-QICMFAHVSA-N. The full InChI is InChI=1S/C31H39N2O2S/c34-31(26-10-4-1-5-11-26,27-12-6-2-7-13-27)30-32-20-28(35-30)22-33-18-16-24(17-19-33)25(21-33)23-36-29-14-8-3-9-15-29/h1,3-5,8-11,14-15,20,24-25,27,34H,2,6-7,12-13,16-19,21-23H2/q+1/t24?,25-,31-,33?/m0/s1.
What are the key properties of (R)-cyclohexyl-phenyl-[5-[[(3S)-3-(phenylsulfanylmethyl)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]methanol?
(R)-cyclohexyl-phenyl-[5-[[(3S)-3-(phenylsulfanylmethyl)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]methanol has a molecular weight of 503.73 g/mol, XLogP of 6.64, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-cyclohexyl-phenyl-[5-[[(3S)-3-(phenylsulfanylmethyl)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]methanol is sourced from PubChem (CID 25005196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).