(4-chlorophenyl)-[1-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophen-2-yl]methyl]piperidin-3-yl]methanone

C22H24ClNO2S — CID 45193687

IUPAC(4-chlorophenyl)-[1-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophen-2-yl]methyl]piperidin-3-yl]methanone
SMILESCC(C)(O)C#Cc1ccc(CN2CCCC(C(=O)c3ccc(Cl)cc3)C2)s1
InChIInChI=1S/C22H24ClNO2S/c1-22(2,26)12-11-19-9-10-20(27-19)15-24-13-3-4-17(14-24)21(25)16-5-7-18(23)8-6-16/h5-10,17,26H,3-4,13-15H2,1-2H3
InChIKeyYAKATQYAFORXBG-UHFFFAOYSA-N
MW401.96 g/mol
LogP4.62
Rot. Bonds4

About (4-chlorophenyl)-[1-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophen-2-yl]methyl]piperidin-3-yl]methanone

(4-chlorophenyl)-[1-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophen-2-yl]methyl]piperidin-3-yl]methanone (PubChem CID 45193687) has the molecular formula C22H24ClNO2S and a molecular weight of 401.96 g/mol. Its IUPAC name is (4-chlorophenyl)-[1-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophen-2-yl]methyl]piperidin-3-yl]methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-[1-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophen-2-yl]methyl]piperidin-3-yl]methanone
PubChem CID45193687
Molecular FormulaC22H24ClNO2S
Molecular Weight401.96 g/mol
Exact Mass401.12
IUPAC Name(4-chlorophenyl)-[1-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophen-2-yl]methyl]piperidin-3-yl]methanone
SMILESCC(C)(O)C#Cc1ccc(CN2CCCC(C(=O)c3ccc(Cl)cc3)C2)s1
InChIInChI=1S/C22H24ClNO2S/c1-22(2,26)12-11-19-9-10-20(27-19)15-24-13-3-4-17(14-24)21(25)16-5-7-18(23)8-6-16/h5-10,17,26H,3-4,13-15H2,1-2H3
InChIKeyYAKATQYAFORXBG-UHFFFAOYSA-N
XLogP4.62
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.96
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-fluoro-4-methoxyphenyl)-[1-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophen-2-yl]methyl]piperidin-3-yl]methanone
CID 45214065
[1-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophen-2-yl]methyl]piperidin-3-yl]-(3-methoxyphenyl)methanone
CID 45188684
1-[1-[(5-chlorothiophen-2-yl)methyl]piperidin-3-yl]ethanone
CID 63844771
(4-chlorophenyl)-[(3R)-1-[(2-methoxyphenyl)methyl]piperidin-3-yl]methanone
CID 42361324
(4-chlorophenyl)-[1-(1H-pyrazol-5-ylmethyl)piperidin-3-yl]methanone
CID 45180520
(4-chlorophenyl)-[1-[(3-hydroxyphenyl)methyl]piperidin-3-yl]methanone
CID 45225429
(4-fluorophenyl)-[1-(2-hydroxy-2-methylpropyl)piperidin-3-yl]methanone
CID 111436466
N-[2-[1-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophen-2-yl]methyl]piperidin-4-yl]pyrazol-3-yl]acetamide
CID 42244504
(4-chlorophenyl)-[(3R)-1-(3-methylsulfanylpropyl)piperidin-3-yl]methanone
CID 42209681
3-[1-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophen-2-yl]methyl]piperidin-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 25383579
(4-chlorophenyl)-[1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-3-yl]methanone
CID 23723667
(4-chlorophenyl)-[(3S)-1-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]piperidin-3-yl]methanone
CID 25274120

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[1-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophen-2-yl]methyl]piperidin-3-yl]methanone?
The IUPAC name of (4-chlorophenyl)-[1-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophen-2-yl]methyl]piperidin-3-yl]methanone (CID 45193687) is (4-chlorophenyl)-[1-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophen-2-yl]methyl]piperidin-3-yl]methanone.
What is the SMILES notation for (4-chlorophenyl)-[1-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophen-2-yl]methyl]piperidin-3-yl]methanone?
The canonical SMILES for (4-chlorophenyl)-[1-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophen-2-yl]methyl]piperidin-3-yl]methanone is CC(C)(O)C#Cc1ccc(CN2CCCC(C(=O)c3ccc(Cl)cc3)C2)s1.
What is the InChIKey of (4-chlorophenyl)-[1-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophen-2-yl]methyl]piperidin-3-yl]methanone?
The InChIKey is YAKATQYAFORXBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClNO2S/c1-22(2,26)12-11-19-9-10-20(27-19)15-24-13-3-4-17(14-24)21(25)16-5-7-18(23)8-6-16/h5-10,17,26H,3-4,13-15H2,1-2H3.
What are the key properties of (4-chlorophenyl)-[1-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophen-2-yl]methyl]piperidin-3-yl]methanone?
(4-chlorophenyl)-[1-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophen-2-yl]methyl]piperidin-3-yl]methanone has a molecular weight of 401.96 g/mol, XLogP of 4.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[1-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophen-2-yl]methyl]piperidin-3-yl]methanone is sourced from PubChem (CID 45193687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).