(3S,4R)-1-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol

C22H27NO2S — CID 50958021

IUPAC(3S,4R)-1-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol
SMILESCc1ccsc1[C@@H]1CCN(Cc2ccc(C#CC(C)(C)O)cc2)C[C@H]1O
InChIInChI=1S/C22H27NO2S/c1-16-10-13-26-21(16)19-9-12-23(15-20(19)24)14-18-6-4-17(5-7-18)8-11-22(2,3)25/h4-7,10,13,19-20,24-25H,9,12,14-15H2,1-3H3/t19-,20-/m1/s1
InChIKeyIJYJHGJVEQBBMZ-WOJBJXKFSA-N
MW369.53 g/mol
LogP3.53
Rot. Bonds3

About (3S,4R)-1-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol

(3S,4R)-1-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol (PubChem CID 50958021) has the molecular formula C22H27NO2S and a molecular weight of 369.53 g/mol. Its IUPAC name is (3S,4R)-1-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol.

Molecular Properties

Compound Name(3S,4R)-1-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol
PubChem CID50958021
Molecular FormulaC22H27NO2S
Molecular Weight369.53 g/mol
Exact Mass369.18
IUPAC Name(3S,4R)-1-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol
SMILESCc1ccsc1[C@@H]1CCN(Cc2ccc(C#CC(C)(C)O)cc2)C[C@H]1O
InChIInChI=1S/C22H27NO2S/c1-16-10-13-26-21(16)19-9-12-23(15-20(19)24)14-18-6-4-17(5-7-18)8-11-22(2,3)25/h4-7,10,13,19-20,24-25H,9,12,14-15H2,1-3H3/t19-,20-/m1/s1
InChIKeyIJYJHGJVEQBBMZ-WOJBJXKFSA-N
XLogP3.53
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.53
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(4-Ethynylbenzyl)-1-(3-thienylmethyl)piperazin-2-yl]ethanol
CID 16189900
4-(5-{[4-Benzyl-3-(2-hydroxyethyl)piperazin-1-yl]methyl}-2-thienyl)-2-methylbut-3-yn-2-ol
CID 16191200
4-(4-{[3-(2-Hydroxyethyl)-4-(3-thienylmethyl)piperazin-1-yl]methyl}phenyl)but-3-yn-1-ol
CID 16187846
4-(4-{[3-(2-Hydroxyethyl)-4-(3-thienylmethyl)piperazin-1-yl]methyl}phenyl)-2-methylbut-3-yn-2-ol
CID 16192418
(3S*,4S*)-4-(4-fluorophenyl)-1-{[5-(3-hydroxy-3-methylbut-1-yn-1-yl)-2-thienyl]methyl}piperidin-3-ol
CID 50960721
4-(5-{[4-(Hydroxymethyl)-4-(3-phenylpropyl)-1-piperidinyl]methyl}-2-thienyl)-2-methyl-3-butyn-2-ol
CID 25455108
1-[(4-Fluorophenyl)methyl-(thiophen-3-ylmethyl)amino]-3-phenylpropan-2-ol
CID 46007299
1-[(4-Fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-3-phenylpropan-2-ol
CID 46007794
(3S*,4S*)-4-(4-fluorophenyl)-1-{[4-(3-hydroxyprop-1-yn-1-yl)-2-thienyl]methyl}piperidin-3-ol
CID 50975973
(2S)-1-[2-methoxyethyl(thiophen-2-ylmethyl)amino]-3-phenylpropan-2-ol
CID 93161321
(2S)-1-[2-methylpropyl(thiophen-3-ylmethyl)amino]-3-phenylpropan-2-ol
CID 93162453
(3S*,4R*)-1-(4-methylbenzyl)-4-(3-methyl-2-thienyl)piperidin-3-ol
CID 133114948

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol?
The IUPAC name of (3S,4R)-1-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol (CID 50958021) is (3S,4R)-1-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol.
What is the SMILES notation for (3S,4R)-1-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol?
The canonical SMILES for (3S,4R)-1-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol is Cc1ccsc1[C@@H]1CCN(Cc2ccc(C#CC(C)(C)O)cc2)C[C@H]1O.
What is the InChIKey of (3S,4R)-1-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol?
The InChIKey is IJYJHGJVEQBBMZ-WOJBJXKFSA-N. The full InChI is InChI=1S/C22H27NO2S/c1-16-10-13-26-21(16)19-9-12-23(15-20(19)24)14-18-6-4-17(5-7-18)8-11-22(2,3)25/h4-7,10,13,19-20,24-25H,9,12,14-15H2,1-3H3/t19-,20-/m1/s1.
What are the key properties of (3S,4R)-1-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol?
(3S,4R)-1-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol has a molecular weight of 369.53 g/mol, XLogP of 3.53, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol is sourced from PubChem (CID 50958021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).