cyclohexyl-[5-[[(3S)-4-ethyl-3-[(3-fluorophenyl)sulfanylmethyl]piperidin-1-ium-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-phenylmethanol

C30H39FN3O2S+ — CID 143736546

IUPACcyclohexyl-[5-[[(3S)-4-ethyl-3-[(3-fluorophenyl)sulfanylmethyl]piperidin-1-ium-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-phenylmethanol
SMILESCCC1CC[NH+](Cc2nc(C(O)(c3ccccc3)C3CCCCC3)no2)C[C@H]1CSc1cccc(F)c1
InChIInChI=1S/C30H38FN3O2S/c1-2-22-16-17-34(19-23(22)21-37-27-15-9-14-26(31)18-27)20-28-32-29(33-36-28)30(35,24-10-5-3-6-11-24)25-12-7-4-8-13-25/h3,5-6,9-11,14-15,18,22-23,25,35H,2,4,7-8,12-13,16-17,19-21H2,1H3/p+1/t22?,23-,30?/m0/s1
InChIKeyXNWMHTDFNOZHTE-VLXMWBNISA-O
MW524.73 g/mol
LogP5.25
Rot. Bonds9

About cyclohexyl-[5-[[(3S)-4-ethyl-3-[(3-fluorophenyl)sulfanylmethyl]piperidin-1-ium-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-phenylmethanol

cyclohexyl-[5-[[(3S)-4-ethyl-3-[(3-fluorophenyl)sulfanylmethyl]piperidin-1-ium-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-phenylmethanol (PubChem CID 143736546) has the molecular formula C30H39FN3O2S+ and a molecular weight of 524.73 g/mol. Its IUPAC name is cyclohexyl-[5-[[(3S)-4-ethyl-3-[(3-fluorophenyl)sulfanylmethyl]piperidin-1-ium-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-phenylmethanol.

Molecular Properties

Compound Namecyclohexyl-[5-[[(3S)-4-ethyl-3-[(3-fluorophenyl)sulfanylmethyl]piperidin-1-ium-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-phenylmethanol
PubChem CID143736546
Molecular FormulaC30H39FN3O2S+
Molecular Weight524.73 g/mol
Exact Mass524.27
IUPAC Namecyclohexyl-[5-[[(3S)-4-ethyl-3-[(3-fluorophenyl)sulfanylmethyl]piperidin-1-ium-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-phenylmethanol
SMILESCCC1CC[NH+](Cc2nc(C(O)(c3ccccc3)C3CCCCC3)no2)C[C@H]1CSc1cccc(F)c1
InChIInChI=1S/C30H38FN3O2S/c1-2-22-16-17-34(19-23(22)21-37-27-15-9-14-26(31)18-27)20-28-32-29(33-36-28)30(35,24-10-5-3-6-11-24)25-12-7-4-8-13-25/h3,5-6,9-11,14-15,18,22-23,25,35H,2,4,7-8,12-13,16-17,19-21H2,1H3/p+1/t22?,23-,30?/m0/s1
InChIKeyXNWMHTDFNOZHTE-VLXMWBNISA-O
XLogP5.25
TPSA63.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.73
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl-[5-[[(3S)-4-ethyl-3-[(3-fluorophenyl)sulfanylmethyl]piperidin-1-ium-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-phenylmethanol?
The IUPAC name of cyclohexyl-[5-[[(3S)-4-ethyl-3-[(3-fluorophenyl)sulfanylmethyl]piperidin-1-ium-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-phenylmethanol (CID 143736546) is cyclohexyl-[5-[[(3S)-4-ethyl-3-[(3-fluorophenyl)sulfanylmethyl]piperidin-1-ium-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-phenylmethanol.
What is the SMILES notation for cyclohexyl-[5-[[(3S)-4-ethyl-3-[(3-fluorophenyl)sulfanylmethyl]piperidin-1-ium-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-phenylmethanol?
The canonical SMILES for cyclohexyl-[5-[[(3S)-4-ethyl-3-[(3-fluorophenyl)sulfanylmethyl]piperidin-1-ium-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-phenylmethanol is CCC1CC[NH+](Cc2nc(C(O)(c3ccccc3)C3CCCCC3)no2)C[C@H]1CSc1cccc(F)c1.
What is the InChIKey of cyclohexyl-[5-[[(3S)-4-ethyl-3-[(3-fluorophenyl)sulfanylmethyl]piperidin-1-ium-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-phenylmethanol?
The InChIKey is XNWMHTDFNOZHTE-VLXMWBNISA-O. The full InChI is InChI=1S/C30H38FN3O2S/c1-2-22-16-17-34(19-23(22)21-37-27-15-9-14-26(31)18-27)20-28-32-29(33-36-28)30(35,24-10-5-3-6-11-24)25-12-7-4-8-13-25/h3,5-6,9-11,14-15,18,22-23,25,35H,2,4,7-8,12-13,16-17,19-21H2,1H3/p+1/t22?,23-,30?/m0/s1.
What are the key properties of cyclohexyl-[5-[[(3S)-4-ethyl-3-[(3-fluorophenyl)sulfanylmethyl]piperidin-1-ium-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-phenylmethanol?
cyclohexyl-[5-[[(3S)-4-ethyl-3-[(3-fluorophenyl)sulfanylmethyl]piperidin-1-ium-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-phenylmethanol has a molecular weight of 524.73 g/mol, XLogP of 5.25, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-[5-[[(3S)-4-ethyl-3-[(3-fluorophenyl)sulfanylmethyl]piperidin-1-ium-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-phenylmethanol is sourced from PubChem (CID 143736546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).