(3R,4S)-1-(1-benzothiophen-3-ylmethyl)-3-benzyl-3-(hydroxymethyl)piperidin-4-ol

C22H25NO2S — CID 134696635

IUPAC(3R,4S)-1-(1-benzothiophen-3-ylmethyl)-3-benzyl-3-(hydroxymethyl)piperidin-4-ol
SMILESOC[C@@]1(Cc2ccccc2)CN(Cc2csc3ccccc23)CC[C@@H]1O
InChIInChI=1S/C22H25NO2S/c24-16-22(12-17-6-2-1-3-7-17)15-23(11-10-21(22)25)13-18-14-26-20-9-5-4-8-19(18)20/h1-9,14,21,24-25H,10-13,15-16H2/t21-,22+/m0/s1
InChIKeyGHYATIBDXVTFHH-FCHUYYIVSA-N
MW367.51 g/mol
LogP3.69
Rot. Bonds5

About (3R,4S)-1-(1-benzothiophen-3-ylmethyl)-3-benzyl-3-(hydroxymethyl)piperidin-4-ol

(3R,4S)-1-(1-benzothiophen-3-ylmethyl)-3-benzyl-3-(hydroxymethyl)piperidin-4-ol (PubChem CID 134696635) has the molecular formula C22H25NO2S and a molecular weight of 367.51 g/mol. Its IUPAC name is (3R,4S)-1-(1-benzothiophen-3-ylmethyl)-3-benzyl-3-(hydroxymethyl)piperidin-4-ol.

Molecular Properties

Compound Name(3R,4S)-1-(1-benzothiophen-3-ylmethyl)-3-benzyl-3-(hydroxymethyl)piperidin-4-ol
PubChem CID134696635
Molecular FormulaC22H25NO2S
Molecular Weight367.51 g/mol
Exact Mass367.16
IUPAC Name(3R,4S)-1-(1-benzothiophen-3-ylmethyl)-3-benzyl-3-(hydroxymethyl)piperidin-4-ol
SMILESOC[C@@]1(Cc2ccccc2)CN(Cc2csc3ccccc23)CC[C@@H]1O
InChIInChI=1S/C22H25NO2S/c24-16-22(12-17-6-2-1-3-7-17)15-23(11-10-21(22)25)13-18-14-26-20-9-5-4-8-19(18)20/h1-9,14,21,24-25H,10-13,15-16H2/t21-,22+/m0/s1
InChIKeyGHYATIBDXVTFHH-FCHUYYIVSA-N
XLogP3.69
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.51
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4S)-3-benzyl-3-(hydroxymethyl)-1-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]piperidin-4-ol
CID 134700571
1-(1-benzothiophen-3-ylmethyl)-4-bromo-3,3-dimethylpiperidine
CID 112747313
(3S,4R)-3-benzyl-3-(hydroxymethyl)-1-(4-phenylmethoxybutyl)piperidin-4-ol
CID 155497301
(3R,4S)-3-benzyl-1-[(3-cyclohexylimidazol-4-yl)methyl]-3-(hydroxymethyl)piperidin-4-ol
CID 134702520
2-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]ethanol
CID 60705027
(3R)-1-(1-benzothiophen-3-ylmethyl)pyrrolidin-3-amine;hydrochloride
CID 119905365
(3R,4S)-3-benzyl-1-[2-(2-ethylphenoxy)ethyl]-3-(hydroxymethyl)piperidin-4-ol
CID 134695436
1-(1-benzothiophen-3-ylmethyl)piperidine chloride
CID 53347465
2-[4-(1-benzothiophen-3-ylmethyl)-1,4-diazepan-1-yl]ethanol
CID 63738856
1-(1-benzothiophen-3-ylmethyl)-3-(2-chloroethyl)pyrrolidine
CID 114800517
[(3R,4S)-3-benzyl-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone
CID 134709025
(2S)-3-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]propane-1,2-diol
CID 30637791

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-(1-benzothiophen-3-ylmethyl)-3-benzyl-3-(hydroxymethyl)piperidin-4-ol?
The IUPAC name of (3R,4S)-1-(1-benzothiophen-3-ylmethyl)-3-benzyl-3-(hydroxymethyl)piperidin-4-ol (CID 134696635) is (3R,4S)-1-(1-benzothiophen-3-ylmethyl)-3-benzyl-3-(hydroxymethyl)piperidin-4-ol.
What is the SMILES notation for (3R,4S)-1-(1-benzothiophen-3-ylmethyl)-3-benzyl-3-(hydroxymethyl)piperidin-4-ol?
The canonical SMILES for (3R,4S)-1-(1-benzothiophen-3-ylmethyl)-3-benzyl-3-(hydroxymethyl)piperidin-4-ol is OC[C@@]1(Cc2ccccc2)CN(Cc2csc3ccccc23)CC[C@@H]1O.
What is the InChIKey of (3R,4S)-1-(1-benzothiophen-3-ylmethyl)-3-benzyl-3-(hydroxymethyl)piperidin-4-ol?
The InChIKey is GHYATIBDXVTFHH-FCHUYYIVSA-N. The full InChI is InChI=1S/C22H25NO2S/c24-16-22(12-17-6-2-1-3-7-17)15-23(11-10-21(22)25)13-18-14-26-20-9-5-4-8-19(18)20/h1-9,14,21,24-25H,10-13,15-16H2/t21-,22+/m0/s1.
What are the key properties of (3R,4S)-1-(1-benzothiophen-3-ylmethyl)-3-benzyl-3-(hydroxymethyl)piperidin-4-ol?
(3R,4S)-1-(1-benzothiophen-3-ylmethyl)-3-benzyl-3-(hydroxymethyl)piperidin-4-ol has a molecular weight of 367.51 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-(1-benzothiophen-3-ylmethyl)-3-benzyl-3-(hydroxymethyl)piperidin-4-ol is sourced from PubChem (CID 134696635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).