cyclohexyl-[5-[[(3S)-3-[(4-fluorophenyl)-sulfanylmethyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2-oxazol-3-yl]-phenylmethanol

C31H38FN2O2S+ — CID 87493058

IUPACcyclohexyl-[5-[[(3S)-3-[(4-fluorophenyl)-sulfanylmethyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2-oxazol-3-yl]-phenylmethanol
SMILESOC(c1ccccc1)(c1cc(C[N+]23CCC(CC2)[C@H](C(S)c2ccc(F)cc2)C3)on1)C1CCCCC1
InChIInChI=1S/C31H37FN2O2S/c32-26-13-11-23(12-14-26)30(37)28-21-34(17-15-22(28)16-18-34)20-27-19-29(33-36-27)31(35,24-7-3-1-4-8-24)25-9-5-2-6-10-25/h1,3-4,7-8,11-14,19,22,25,28,30,35H,2,5-6,9-10,15-18,20-21H2/p+1/t22?,28-,30?,31?,34?/m1/s1
InChIKeyKCGAIMYIHJUQPA-ZFXBTPQMSA-O
MW521.72 g/mol
LogP6.66
Rot. Bonds7

About cyclohexyl-[5-[[(3S)-3-[(4-fluorophenyl)-sulfanylmethyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2-oxazol-3-yl]-phenylmethanol

cyclohexyl-[5-[[(3S)-3-[(4-fluorophenyl)-sulfanylmethyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2-oxazol-3-yl]-phenylmethanol (PubChem CID 87493058) has the molecular formula C31H38FN2O2S+ and a molecular weight of 521.72 g/mol. Its IUPAC name is cyclohexyl-[5-[[(3S)-3-[(4-fluorophenyl)-sulfanylmethyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2-oxazol-3-yl]-phenylmethanol.

Molecular Properties

Compound Namecyclohexyl-[5-[[(3S)-3-[(4-fluorophenyl)-sulfanylmethyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2-oxazol-3-yl]-phenylmethanol
PubChem CID87493058
Molecular FormulaC31H38FN2O2S+
Molecular Weight521.72 g/mol
Exact Mass521.26
IUPAC Namecyclohexyl-[5-[[(3S)-3-[(4-fluorophenyl)-sulfanylmethyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2-oxazol-3-yl]-phenylmethanol
SMILESOC(c1ccccc1)(c1cc(C[N+]23CCC(CC2)[C@H](C(S)c2ccc(F)cc2)C3)on1)C1CCCCC1
InChIInChI=1S/C31H37FN2O2S/c32-26-13-11-23(12-14-26)30(37)28-21-34(17-15-22(28)16-18-34)20-27-19-29(33-36-27)31(35,24-7-3-1-4-8-24)25-9-5-2-6-10-25/h1,3-4,7-8,11-14,19,22,25,28,30,35H,2,5-6,9-10,15-18,20-21H2/p+1/t22?,28-,30?,31?,34?/m1/s1
InChIKeyKCGAIMYIHJUQPA-ZFXBTPQMSA-O
XLogP6.66
TPSA46.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.72
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze cyclohexyl-[5-[[(3S)-3-[(4-fluorophenyl)-sulfanylmethyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2-oxazol-3-yl]-phenylmethanol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of cyclohexyl-[5-[[(3S)-3-[(4-fluorophenyl)-sulfanylmethyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2-oxazol-3-yl]-phenylmethanol?
The IUPAC name of cyclohexyl-[5-[[(3S)-3-[(4-fluorophenyl)-sulfanylmethyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2-oxazol-3-yl]-phenylmethanol (CID 87493058) is cyclohexyl-[5-[[(3S)-3-[(4-fluorophenyl)-sulfanylmethyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2-oxazol-3-yl]-phenylmethanol.
What is the SMILES notation for cyclohexyl-[5-[[(3S)-3-[(4-fluorophenyl)-sulfanylmethyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2-oxazol-3-yl]-phenylmethanol?
The canonical SMILES for cyclohexyl-[5-[[(3S)-3-[(4-fluorophenyl)-sulfanylmethyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2-oxazol-3-yl]-phenylmethanol is OC(c1ccccc1)(c1cc(C[N+]23CCC(CC2)[C@H](C(S)c2ccc(F)cc2)C3)on1)C1CCCCC1.
What is the InChIKey of cyclohexyl-[5-[[(3S)-3-[(4-fluorophenyl)-sulfanylmethyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2-oxazol-3-yl]-phenylmethanol?
The InChIKey is KCGAIMYIHJUQPA-ZFXBTPQMSA-O. The full InChI is InChI=1S/C31H37FN2O2S/c32-26-13-11-23(12-14-26)30(37)28-21-34(17-15-22(28)16-18-34)20-27-19-29(33-36-27)31(35,24-7-3-1-4-8-24)25-9-5-2-6-10-25/h1,3-4,7-8,11-14,19,22,25,28,30,35H,2,5-6,9-10,15-18,20-21H2/p+1/t22?,28-,30?,31?,34?/m1/s1.
What are the key properties of cyclohexyl-[5-[[(3S)-3-[(4-fluorophenyl)-sulfanylmethyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2-oxazol-3-yl]-phenylmethanol?
cyclohexyl-[5-[[(3S)-3-[(4-fluorophenyl)-sulfanylmethyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2-oxazol-3-yl]-phenylmethanol has a molecular weight of 521.72 g/mol, XLogP of 6.66, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-[5-[[(3S)-3-[(4-fluorophenyl)-sulfanylmethyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2-oxazol-3-yl]-phenylmethanol is sourced from PubChem (CID 87493058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).