2-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-1-(4-methylpiperidin-1-yl)propan-1-one

C17H24ClNO2S — CID 78851465

IUPAC2-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-1-(4-methylpiperidin-1-yl)propan-1-one
SMILESCOc1ccc(Cl)cc1CSC(C)C(=O)N1CCC(C)CC1
InChIInChI=1S/C17H24ClNO2S/c1-12-6-8-19(9-7-12)17(20)13(2)22-11-14-10-15(18)4-5-16(14)21-3/h4-5,10,12-13H,6-9,11H2,1-3H3
InChIKeyXEIAKZXFZCZWIN-UHFFFAOYSA-N
MW341.90 g/mol
LogP4.23
Rot. Bonds5

About 2-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-1-(4-methylpiperidin-1-yl)propan-1-one

2-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-1-(4-methylpiperidin-1-yl)propan-1-one (PubChem CID 78851465) has the molecular formula C17H24ClNO2S and a molecular weight of 341.90 g/mol. Its IUPAC name is 2-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-1-(4-methylpiperidin-1-yl)propan-1-one.

Molecular Properties

Compound Name2-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-1-(4-methylpiperidin-1-yl)propan-1-one
PubChem CID78851465
Molecular FormulaC17H24ClNO2S
Molecular Weight341.90 g/mol
Exact Mass341.12
IUPAC Name2-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-1-(4-methylpiperidin-1-yl)propan-1-one
SMILESCOc1ccc(Cl)cc1CSC(C)C(=O)N1CCC(C)CC1
InChIInChI=1S/C17H24ClNO2S/c1-12-6-8-19(9-7-12)17(20)13(2)22-11-14-10-15(18)4-5-16(14)21-3/h4-5,10,12-13H,6-9,11H2,1-3H3
InChIKeyXEIAKZXFZCZWIN-UHFFFAOYSA-N
XLogP4.23
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.90
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(5-chloro-2-methoxyphenyl)-1-(4-methylpiperidin-1-yl)ethanone
CID 110767238
2-(5-chloro-2-methoxyphenyl)-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone
CID 79029346
2-(5-chloro-2-methoxyphenyl)-1-(3-hydroxy-4-methylpiperidin-1-yl)ethanone
CID 103900213
2-(5-chloro-2-methoxyphenyl)-1-[4-(hydroxymethyl)piperidin-1-yl]ethanone
CID 60957270
2-(5-chloro-2-methoxyphenyl)-1-[4-(methylamino)piperidin-1-yl]ethanone
CID 119559727
1-[1-(aminomethyl)-4-methylcyclohexyl]-2-(5-chloro-2-methoxyphenyl)ethanone
CID 116603995
2-[(5-chloro-2-methoxyphenyl)methyl-methylamino]-1-piperidin-1-ylpropan-1-one
CID 78820444
S-[(5-chloro-2-methoxyphenyl)methyl] N,N-dimethylcarbamothioate
CID 12769195
5-chloro-2-methoxy-N-[1-(2-methylpropanoyl)piperidin-4-yl]benzamide
CID 32541177
1-[5-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]-4-methylpiperidine
CID 55496743
(2S)-1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-2-methylpentan-1-one
CID 95605150
(2R)-1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-2-methylpentan-1-one
CID 95605149

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-1-(4-methylpiperidin-1-yl)propan-1-one?
The IUPAC name of 2-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-1-(4-methylpiperidin-1-yl)propan-1-one (CID 78851465) is 2-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-1-(4-methylpiperidin-1-yl)propan-1-one.
What is the SMILES notation for 2-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-1-(4-methylpiperidin-1-yl)propan-1-one?
The canonical SMILES for 2-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-1-(4-methylpiperidin-1-yl)propan-1-one is COc1ccc(Cl)cc1CSC(C)C(=O)N1CCC(C)CC1.
What is the InChIKey of 2-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-1-(4-methylpiperidin-1-yl)propan-1-one?
The InChIKey is XEIAKZXFZCZWIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClNO2S/c1-12-6-8-19(9-7-12)17(20)13(2)22-11-14-10-15(18)4-5-16(14)21-3/h4-5,10,12-13H,6-9,11H2,1-3H3.
What are the key properties of 2-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-1-(4-methylpiperidin-1-yl)propan-1-one?
2-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-1-(4-methylpiperidin-1-yl)propan-1-one has a molecular weight of 341.90 g/mol, XLogP of 4.23, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-1-(4-methylpiperidin-1-yl)propan-1-one is sourced from PubChem (CID 78851465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).