[5-[[(3R)-3-(3-fluorophenyl)sulfanyl-4-propylpiperidin-1-ium-1-yl]methyl]-1,3-oxazol-2-yl]-diphenylmethanol

C31H34FN2O2S+ — CID 59226165

IUPAC[5-[[(3R)-3-(3-fluorophenyl)sulfanyl-4-propylpiperidin-1-ium-1-yl]methyl]-1,3-oxazol-2-yl]-diphenylmethanol
SMILESCCCC1CC[NH+](Cc2cnc(C(O)(c3ccccc3)c3ccccc3)o2)C[C@@H]1Sc1cccc(F)c1
InChIInChI=1S/C31H33FN2O2S/c1-2-10-23-17-18-34(22-29(23)37-28-16-9-15-26(32)19-28)21-27-20-33-30(36-27)31(35,24-11-5-3-6-12-24)25-13-7-4-8-14-25/h3-9,11-16,19-20,23,29,35H,2,10,17-18,21-22H2,1H3/p+1/t23?,29-/m0/s1
InChIKeyOVTUFNCRTRWNJJ-IZCXSWDTSA-O
MW517.69 g/mol
LogP5.46
Rot. Bonds9

About [5-[[(3R)-3-(3-fluorophenyl)sulfanyl-4-propylpiperidin-1-ium-1-yl]methyl]-1,3-oxazol-2-yl]-diphenylmethanol

[5-[[(3R)-3-(3-fluorophenyl)sulfanyl-4-propylpiperidin-1-ium-1-yl]methyl]-1,3-oxazol-2-yl]-diphenylmethanol (PubChem CID 59226165) has the molecular formula C31H34FN2O2S+ and a molecular weight of 517.69 g/mol. Its IUPAC name is [5-[[(3R)-3-(3-fluorophenyl)sulfanyl-4-propylpiperidin-1-ium-1-yl]methyl]-1,3-oxazol-2-yl]-diphenylmethanol.

Molecular Properties

Compound Name[5-[[(3R)-3-(3-fluorophenyl)sulfanyl-4-propylpiperidin-1-ium-1-yl]methyl]-1,3-oxazol-2-yl]-diphenylmethanol
PubChem CID59226165
Molecular FormulaC31H34FN2O2S+
Molecular Weight517.69 g/mol
Exact Mass517.23
IUPAC Name[5-[[(3R)-3-(3-fluorophenyl)sulfanyl-4-propylpiperidin-1-ium-1-yl]methyl]-1,3-oxazol-2-yl]-diphenylmethanol
SMILESCCCC1CC[NH+](Cc2cnc(C(O)(c3ccccc3)c3ccccc3)o2)C[C@@H]1Sc1cccc(F)c1
InChIInChI=1S/C31H33FN2O2S/c1-2-10-23-17-18-34(22-29(23)37-28-16-9-15-26(32)19-28)21-27-20-33-30(36-27)31(35,24-11-5-3-6-12-24)25-13-7-4-8-14-25/h3-9,11-16,19-20,23,29,35H,2,10,17-18,21-22H2,1H3/p+1/t23?,29-/m0/s1
InChIKeyOVTUFNCRTRWNJJ-IZCXSWDTSA-O
XLogP5.46
TPSA50.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.69
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[5-[[(3R)-3-(3-fluorophenyl)sulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-diphenylmethanol
CID 25005557
(R)-cyclohexyl-[5-[[(3R)-3-(3-fluorophenyl)sulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-phenylmethanol
CID 25005919
(R)-cyclohexyl-[5-[[(3S)-3-[(4-fluorophenyl)sulfanylmethyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-phenylmethanol
CID 25005921
(R)-cyclohexyl-[5-[[(3R)-3-[(3-fluorophenyl)sulfanylmethyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-phenylmethanol
CID 25005923
9-[5-[[(3R)-3-(3-fluorophenyl)sulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]fluoren-9-ol
CID 44187395
[5-[[(3R)-3-(3,4-difluorophenyl)sulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-diphenylmethanol
CID 59226112
(R)-cyclohexyl-[5-[[3-[(4-fluorophenyl)sulfanylmethyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-phenylmethanol
CID 59226160
[5-[[(3R)-3-[(3-fluorophenyl)methoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-diphenylmethanol
CID 59226161
[5-[[(3R)-3-(3-fluorophenyl)sulfanyl-4-propylpiperidin-1-yl]methyl]-1,3-oxazol-2-yl]-diphenylmethanol
CID 59226166
[5-[[(3R)-3-(4-fluorophenyl)sulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-diphenylmethanol
CID 59226178
(R)-cyclohexyl-[5-[[(3R)-3-[(4-fluorophenyl)sulfanylmethyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-phenylmethanol
CID 59226203
(R)-cyclohexyl-[5-[[3-[(3-fluorophenyl)sulfanylmethyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-phenylmethanol
CID 59226208

Frequently Asked Questions

What is the IUPAC name of [5-[[(3R)-3-(3-fluorophenyl)sulfanyl-4-propylpiperidin-1-ium-1-yl]methyl]-1,3-oxazol-2-yl]-diphenylmethanol?
The IUPAC name of [5-[[(3R)-3-(3-fluorophenyl)sulfanyl-4-propylpiperidin-1-ium-1-yl]methyl]-1,3-oxazol-2-yl]-diphenylmethanol (CID 59226165) is [5-[[(3R)-3-(3-fluorophenyl)sulfanyl-4-propylpiperidin-1-ium-1-yl]methyl]-1,3-oxazol-2-yl]-diphenylmethanol.
What is the SMILES notation for [5-[[(3R)-3-(3-fluorophenyl)sulfanyl-4-propylpiperidin-1-ium-1-yl]methyl]-1,3-oxazol-2-yl]-diphenylmethanol?
The canonical SMILES for [5-[[(3R)-3-(3-fluorophenyl)sulfanyl-4-propylpiperidin-1-ium-1-yl]methyl]-1,3-oxazol-2-yl]-diphenylmethanol is CCCC1CC[NH+](Cc2cnc(C(O)(c3ccccc3)c3ccccc3)o2)C[C@@H]1Sc1cccc(F)c1.
What is the InChIKey of [5-[[(3R)-3-(3-fluorophenyl)sulfanyl-4-propylpiperidin-1-ium-1-yl]methyl]-1,3-oxazol-2-yl]-diphenylmethanol?
The InChIKey is OVTUFNCRTRWNJJ-IZCXSWDTSA-O. The full InChI is InChI=1S/C31H33FN2O2S/c1-2-10-23-17-18-34(22-29(23)37-28-16-9-15-26(32)19-28)21-27-20-33-30(36-27)31(35,24-11-5-3-6-12-24)25-13-7-4-8-14-25/h3-9,11-16,19-20,23,29,35H,2,10,17-18,21-22H2,1H3/p+1/t23?,29-/m0/s1.
What are the key properties of [5-[[(3R)-3-(3-fluorophenyl)sulfanyl-4-propylpiperidin-1-ium-1-yl]methyl]-1,3-oxazol-2-yl]-diphenylmethanol?
[5-[[(3R)-3-(3-fluorophenyl)sulfanyl-4-propylpiperidin-1-ium-1-yl]methyl]-1,3-oxazol-2-yl]-diphenylmethanol has a molecular weight of 517.69 g/mol, XLogP of 5.46, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[(3R)-3-(3-fluorophenyl)sulfanyl-4-propylpiperidin-1-ium-1-yl]methyl]-1,3-oxazol-2-yl]-diphenylmethanol is sourced from PubChem (CID 59226165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).