(5-chloro-2-methoxyphenyl)-[(3R)-1-(3-methylsulfanylpropyl)piperidin-3-yl]methanone

C17H24ClNO2S — CID 26407940

IUPAC(5-chloro-2-methoxyphenyl)-[(3R)-1-(3-methylsulfanylpropyl)piperidin-3-yl]methanone
SMILESCOc1ccc(Cl)cc1C(=O)[C@@H]1CCCN(CCCSC)C1
InChIInChI=1S/C17H24ClNO2S/c1-21-16-7-6-14(18)11-15(16)17(20)13-5-3-8-19(12-13)9-4-10-22-2/h6-7,11,13H,3-5,8-10,12H2,1-2H3/t13-/m1/s1
InChIKeyPTWNGAATKDXXDR-CYBMUJFWSA-N
MW341.90 g/mol
LogP4.00
Rot. Bonds7

About (5-chloro-2-methoxyphenyl)-[(3R)-1-(3-methylsulfanylpropyl)piperidin-3-yl]methanone

(5-chloro-2-methoxyphenyl)-[(3R)-1-(3-methylsulfanylpropyl)piperidin-3-yl]methanone (PubChem CID 26407940) has the molecular formula C17H24ClNO2S and a molecular weight of 341.90 g/mol. Its IUPAC name is (5-chloro-2-methoxyphenyl)-[(3R)-1-(3-methylsulfanylpropyl)piperidin-3-yl]methanone.

Molecular Properties

Compound Name(5-chloro-2-methoxyphenyl)-[(3R)-1-(3-methylsulfanylpropyl)piperidin-3-yl]methanone
PubChem CID26407940
Molecular FormulaC17H24ClNO2S
Molecular Weight341.90 g/mol
Exact Mass341.12
IUPAC Name(5-chloro-2-methoxyphenyl)-[(3R)-1-(3-methylsulfanylpropyl)piperidin-3-yl]methanone
SMILESCOc1ccc(Cl)cc1C(=O)[C@@H]1CCCN(CCCSC)C1
InChIInChI=1S/C17H24ClNO2S/c1-21-16-7-6-14(18)11-15(16)17(20)13-5-3-8-19(12-13)9-4-10-22-2/h6-7,11,13H,3-5,8-10,12H2,1-2H3/t13-/m1/s1
InChIKeyPTWNGAATKDXXDR-CYBMUJFWSA-N
XLogP4.00
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.90
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-chlorophenyl)-[(3R)-1-(3-methylsulfanylpropyl)piperidin-3-yl]methanone
CID 42209681
(5-chloro-2-methoxyphenyl)-[(3R)-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-3-yl]methanone
CID 42465955
(4-methoxy-3,5-dimethylphenyl)-[1-(3-methylsulfanylpropyl)piperidin-3-yl]methanone
CID 45219638
(5-chloro-2-methoxyphenyl)-cycloheptylmethanone
CID 65399771
(5-chloro-2-methoxyphenyl)-[1-[[4-ethoxy-3-(hydroxymethyl)phenyl]methyl]piperidin-3-yl]methanone
CID 45251096
5-chloro-2-methoxy-N-(3-pyrrolidin-1-ylpropyl)benzamide
CID 94885064
(4-chloro-2-methylphenyl)-[(3R)-1-[(2-hydroxy-6-methoxyphenyl)methyl]piperidin-3-yl]methanone
CID 42344821
methyl 1-[2-(2,5-dichlorophenyl)sulfanylethyl]piperidine-3-carboxylate
CID 78921125
(5-fluoro-2-methoxyphenyl)-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-3-yl]methanone
CID 45206328
1-[3-(5-chloro-2-ethoxyphenyl)-3-oxopropyl]piperidine-3-carboxylic acid
CID 82073151
[(3S)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]-(2-methoxyphenyl)methanone
CID 25380855
(5-chloro-2-methoxyphenyl)-[(3S)-piperidin-3-yl]methanone
CID 93188912

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-methoxyphenyl)-[(3R)-1-(3-methylsulfanylpropyl)piperidin-3-yl]methanone?
The IUPAC name of (5-chloro-2-methoxyphenyl)-[(3R)-1-(3-methylsulfanylpropyl)piperidin-3-yl]methanone (CID 26407940) is (5-chloro-2-methoxyphenyl)-[(3R)-1-(3-methylsulfanylpropyl)piperidin-3-yl]methanone.
What is the SMILES notation for (5-chloro-2-methoxyphenyl)-[(3R)-1-(3-methylsulfanylpropyl)piperidin-3-yl]methanone?
The canonical SMILES for (5-chloro-2-methoxyphenyl)-[(3R)-1-(3-methylsulfanylpropyl)piperidin-3-yl]methanone is COc1ccc(Cl)cc1C(=O)[C@@H]1CCCN(CCCSC)C1.
What is the InChIKey of (5-chloro-2-methoxyphenyl)-[(3R)-1-(3-methylsulfanylpropyl)piperidin-3-yl]methanone?
The InChIKey is PTWNGAATKDXXDR-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H24ClNO2S/c1-21-16-7-6-14(18)11-15(16)17(20)13-5-3-8-19(12-13)9-4-10-22-2/h6-7,11,13H,3-5,8-10,12H2,1-2H3/t13-/m1/s1.
What are the key properties of (5-chloro-2-methoxyphenyl)-[(3R)-1-(3-methylsulfanylpropyl)piperidin-3-yl]methanone?
(5-chloro-2-methoxyphenyl)-[(3R)-1-(3-methylsulfanylpropyl)piperidin-3-yl]methanone has a molecular weight of 341.90 g/mol, XLogP of 4.00, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-methoxyphenyl)-[(3R)-1-(3-methylsulfanylpropyl)piperidin-3-yl]methanone is sourced from PubChem (CID 26407940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).