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

C30H37FN3O2S+ — CID 87496471

IUPACcyclohexyl-[5-[[(3S)-3-[(3-fluorophenyl)-sulfanylmethyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-phenylmethanol
SMILESOC(c1ccccc1)(c1noc(C[N+]23CCC(CC2)[C@H](C(S)c2cccc(F)c2)C3)n1)C1CCCCC1
InChIInChI=1S/C30H36FN3O2S/c31-25-13-7-8-22(18-25)28(37)26-19-34(16-14-21(26)15-17-34)20-27-32-29(33-36-27)30(35,23-9-3-1-4-10-23)24-11-5-2-6-12-24/h1,3-4,7-10,13,18,21,24,26,28,35H,2,5-6,11-12,14-17,19-20H2/p+1/t21?,26-,28?,30?,34?/m1/s1
InChIKeyZASXBDTZNRJDNG-QABKNKCHSA-O
MW522.71 g/mol
LogP6.05
Rot. Bonds7

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

cyclohexyl-[5-[[(3S)-3-[(3-fluorophenyl)-sulfanylmethyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-phenylmethanol (PubChem CID 87496471) has the molecular formula C30H37FN3O2S+ and a molecular weight of 522.71 g/mol. Its IUPAC name is cyclohexyl-[5-[[(3S)-3-[(3-fluorophenyl)-sulfanylmethyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-phenylmethanol.

Molecular Properties

Compound Namecyclohexyl-[5-[[(3S)-3-[(3-fluorophenyl)-sulfanylmethyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-phenylmethanol
PubChem CID87496471
Molecular FormulaC30H37FN3O2S+
Molecular Weight522.71 g/mol
Exact Mass522.26
IUPAC Namecyclohexyl-[5-[[(3S)-3-[(3-fluorophenyl)-sulfanylmethyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-phenylmethanol
SMILESOC(c1ccccc1)(c1noc(C[N+]23CCC(CC2)[C@H](C(S)c2cccc(F)c2)C3)n1)C1CCCCC1
InChIInChI=1S/C30H36FN3O2S/c31-25-13-7-8-22(18-25)28(37)26-19-34(16-14-21(26)15-17-34)20-27-32-29(33-36-27)30(35,23-9-3-1-4-10-23)24-11-5-2-6-12-24/h1,3-4,7-10,13,18,21,24,26,28,35H,2,5-6,11-12,14-17,19-20H2/p+1/t21?,26-,28?,30?,34?/m1/s1
InChIKeyZASXBDTZNRJDNG-QABKNKCHSA-O
XLogP6.05
TPSA59.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.71
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl-[5-[[(3S)-3-[(3-fluorophenyl)-sulfanylmethyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-phenylmethanol?
The IUPAC name of cyclohexyl-[5-[[(3S)-3-[(3-fluorophenyl)-sulfanylmethyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-phenylmethanol (CID 87496471) is cyclohexyl-[5-[[(3S)-3-[(3-fluorophenyl)-sulfanylmethyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-phenylmethanol.
What is the SMILES notation for cyclohexyl-[5-[[(3S)-3-[(3-fluorophenyl)-sulfanylmethyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-phenylmethanol?
The canonical SMILES for cyclohexyl-[5-[[(3S)-3-[(3-fluorophenyl)-sulfanylmethyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-phenylmethanol is OC(c1ccccc1)(c1noc(C[N+]23CCC(CC2)[C@H](C(S)c2cccc(F)c2)C3)n1)C1CCCCC1.
What is the InChIKey of cyclohexyl-[5-[[(3S)-3-[(3-fluorophenyl)-sulfanylmethyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-phenylmethanol?
The InChIKey is ZASXBDTZNRJDNG-QABKNKCHSA-O. The full InChI is InChI=1S/C30H36FN3O2S/c31-25-13-7-8-22(18-25)28(37)26-19-34(16-14-21(26)15-17-34)20-27-32-29(33-36-27)30(35,23-9-3-1-4-10-23)24-11-5-2-6-12-24/h1,3-4,7-10,13,18,21,24,26,28,35H,2,5-6,11-12,14-17,19-20H2/p+1/t21?,26-,28?,30?,34?/m1/s1.
What are the key properties of cyclohexyl-[5-[[(3S)-3-[(3-fluorophenyl)-sulfanylmethyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-phenylmethanol?
cyclohexyl-[5-[[(3S)-3-[(3-fluorophenyl)-sulfanylmethyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-phenylmethanol has a molecular weight of 522.71 g/mol, XLogP of 6.05, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-[5-[[(3S)-3-[(3-fluorophenyl)-sulfanylmethyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-phenylmethanol is sourced from PubChem (CID 87496471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).