O-ethyl 5-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]pentanethioate

C25H33NO2S — CID 139675543

IUPACO-ethyl 5-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]pentanethioate
SMILESCCOC(=S)CCCCN1CCC(C(O)(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C25H33NO2S/c1-2-28-24(29)15-9-10-18-26-19-16-23(17-20-26)25(27,21-11-5-3-6-12-21)22-13-7-4-8-14-22/h3-8,11-14,23,27H,2,9-10,15-20H2,1H3
InChIKeyICLBUBXIFQFSPX-UHFFFAOYSA-N
MW411.61 g/mol
LogP5.17
Rot. Bonds9

About O-ethyl 5-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]pentanethioate

O-ethyl 5-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]pentanethioate (PubChem CID 139675543) has the molecular formula C25H33NO2S and a molecular weight of 411.61 g/mol. Its IUPAC name is O-ethyl 5-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]pentanethioate.

Molecular Properties

Compound NameO-ethyl 5-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]pentanethioate
PubChem CID139675543
Molecular FormulaC25H33NO2S
Molecular Weight411.61 g/mol
Exact Mass411.22
IUPAC NameO-ethyl 5-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]pentanethioate
SMILESCCOC(=S)CCCCN1CCC(C(O)(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C25H33NO2S/c1-2-28-24(29)15-9-10-18-26-19-16-23(17-20-26)25(27,21-11-5-3-6-12-21)22-13-7-4-8-14-22/h3-8,11-14,23,27H,2,9-10,15-20H2,1H3
InChIKeyICLBUBXIFQFSPX-UHFFFAOYSA-N
XLogP5.17
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.61
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-ethyl-2-[4-[4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butanoyl]phenyl]propanedioate
CID 134872458
(1-butylazepan-4-yl)-diphenylmethanol
CID 21135914
ethyl 2-[4-[4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butanoyl]phenyl]-2-(hydroxymethyl)butanoate
CID 134918623
5-[4-[hydroxy-bis(4-methylphenyl)methyl]piperidin-1-yl]-N,N-dimethylpentanamide
CID 19992273
1-(4-bromophenyl)-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butan-1-one;ethane
CID 143205011
[1-[4-(4-methylphenyl)pentyl]piperidin-4-yl]-diphenylmethanol
CID 126669110
ethyl 2-[3-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]propoxy]benzoate
CID 14407134
diphenyl-(1-prop-2-enylpiperidin-4-yl)methanol;ethyl 1-prop-2-enylpiperidine-4-carboxylate
CID 160793236
2-[3-[5-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-2-oxopentyl]-2,4-dimethylphenyl]acetic acid
CID 91399798
[1-[3-(4-chlorophenoxy)propyl]piperidin-4-yl]-diphenylmethanol
CID 44907120
2-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)phenyl]-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butanoic acid
CID 141260303
1-(4-tert-butylphenyl)-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butan-1-ol;ethanol
CID 66603923

Frequently Asked Questions

What is the IUPAC name of O-ethyl 5-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]pentanethioate?
The IUPAC name of O-ethyl 5-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]pentanethioate (CID 139675543) is O-ethyl 5-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]pentanethioate.
What is the SMILES notation for O-ethyl 5-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]pentanethioate?
The canonical SMILES for O-ethyl 5-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]pentanethioate is CCOC(=S)CCCCN1CCC(C(O)(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of O-ethyl 5-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]pentanethioate?
The InChIKey is ICLBUBXIFQFSPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO2S/c1-2-28-24(29)15-9-10-18-26-19-16-23(17-20-26)25(27,21-11-5-3-6-12-21)22-13-7-4-8-14-22/h3-8,11-14,23,27H,2,9-10,15-20H2,1H3.
What are the key properties of O-ethyl 5-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]pentanethioate?
O-ethyl 5-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]pentanethioate has a molecular weight of 411.61 g/mol, XLogP of 5.17, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl 5-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]pentanethioate is sourced from PubChem (CID 139675543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).