2-[(2-chlorophenyl)methylsulfanyl]-1-[3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]ethanone

C18H27ClN2O2S — CID 156606670

IUPAC2-[(2-chlorophenyl)methylsulfanyl]-1-[3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]ethanone
SMILESCN(C)CC1CC(CO)CN(C(=O)CSCc2ccccc2Cl)C1
InChIInChI=1S/C18H27ClN2O2S/c1-20(2)8-14-7-15(11-22)10-21(9-14)18(23)13-24-12-16-5-3-4-6-17(16)19/h3-6,14-15,22H,7-13H2,1-2H3
InChIKeyKJIZQJBRZQDUNW-UHFFFAOYSA-N
MW370.95 g/mol
LogP2.59
Rot. Bonds7

About 2-[(2-chlorophenyl)methylsulfanyl]-1-[3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]ethanone

2-[(2-chlorophenyl)methylsulfanyl]-1-[3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]ethanone (PubChem CID 156606670) has the molecular formula C18H27ClN2O2S and a molecular weight of 370.95 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methylsulfanyl]-1-[3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methylsulfanyl]-1-[3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]ethanone
PubChem CID156606670
Molecular FormulaC18H27ClN2O2S
Molecular Weight370.95 g/mol
Exact Mass370.15
IUPAC Name2-[(2-chlorophenyl)methylsulfanyl]-1-[3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]ethanone
SMILESCN(C)CC1CC(CO)CN(C(=O)CSCc2ccccc2Cl)C1
InChIInChI=1S/C18H27ClN2O2S/c1-20(2)8-14-7-15(11-22)10-21(9-14)18(23)13-24-12-16-5-3-4-6-17(16)19/h3-6,14-15,22H,7-13H2,1-2H3
InChIKeyKJIZQJBRZQDUNW-UHFFFAOYSA-N
XLogP2.59
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.95
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-2-(2-ethoxyphenyl)ethanone
CID 72872431
4-(4-chlorophenyl)-1-[(3R,5R)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]butan-1-one
CID 72931314
1-[(3R,5R)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-2-phenylmethoxyethanone
CID 72861258
2-(2-chlorophenyl)-1-[(3S)-3-[(dimethylamino)methyl]piperidin-1-yl]ethanone
CID 94796002
[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 72896874
1-[(3R,5R)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-2-(4-phenylpiperidin-1-yl)ethanone
CID 70784337
2-[(2-chlorophenyl)methylsulfanyl]-1-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]ethanone
CID 135103123
2-(2-chlorophenyl)-1-[3-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 62372874
2-[(2-chlorophenyl)methylsulfanyl]acetamide
CID 958774
2-[(2-chlorophenyl)methylsulfanyl]-1-cyclopentylethanone
CID 103289117
(3R)-N-[2-(2-chlorophenyl)-2-methylpropyl]-3-[(dimethylamino)methyl]pyrrolidine-1-carboxamide
CID 99626919
N-benzyl-2-[(2-chlorophenyl)methylsulfanyl]-N-methylacetamide
CID 112768933

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-1-[3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]ethanone?
The IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-1-[3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]ethanone (CID 156606670) is 2-[(2-chlorophenyl)methylsulfanyl]-1-[3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-[(2-chlorophenyl)methylsulfanyl]-1-[3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-[(2-chlorophenyl)methylsulfanyl]-1-[3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]ethanone is CN(C)CC1CC(CO)CN(C(=O)CSCc2ccccc2Cl)C1.
What is the InChIKey of 2-[(2-chlorophenyl)methylsulfanyl]-1-[3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]ethanone?
The InChIKey is KJIZQJBRZQDUNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClN2O2S/c1-20(2)8-14-7-15(11-22)10-21(9-14)18(23)13-24-12-16-5-3-4-6-17(16)19/h3-6,14-15,22H,7-13H2,1-2H3.
What are the key properties of 2-[(2-chlorophenyl)methylsulfanyl]-1-[3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]ethanone?
2-[(2-chlorophenyl)methylsulfanyl]-1-[3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]ethanone has a molecular weight of 370.95 g/mol, XLogP of 2.59, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methylsulfanyl]-1-[3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 156606670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).