1-[4-[[(3R)-3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]methyl]thiophen-2-yl]ethanone

C20H24ClNO2S — CID 42147098

IUPAC1-[4-[[(3R)-3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]methyl]thiophen-2-yl]ethanone
SMILESCC(=O)c1cc(CN2CCC[C@@](CO)(Cc3cccc(Cl)c3)C2)cs1
InChIInChI=1S/C20H24ClNO2S/c1-15(24)19-9-17(12-25-19)11-22-7-3-6-20(13-22,14-23)10-16-4-2-5-18(21)8-16/h2,4-5,8-9,12,23H,3,6-7,10-11,13-14H2,1H3/t20-/m1/s1
InChIKeyAQEHWZBSNPEIMM-HXUWFJFHSA-N
MW377.94 g/mol
LogP4.42
Rot. Bonds6

About 1-[4-[[(3R)-3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]methyl]thiophen-2-yl]ethanone

1-[4-[[(3R)-3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]methyl]thiophen-2-yl]ethanone (PubChem CID 42147098) has the molecular formula C20H24ClNO2S and a molecular weight of 377.94 g/mol. Its IUPAC name is 1-[4-[[(3R)-3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]methyl]thiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[(3R)-3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]methyl]thiophen-2-yl]ethanone
PubChem CID42147098
Molecular FormulaC20H24ClNO2S
Molecular Weight377.94 g/mol
Exact Mass377.12
IUPAC Name1-[4-[[(3R)-3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]methyl]thiophen-2-yl]ethanone
SMILESCC(=O)c1cc(CN2CCC[C@@](CO)(Cc3cccc(Cl)c3)C2)cs1
InChIInChI=1S/C20H24ClNO2S/c1-15(24)19-9-17(12-25-19)11-22-7-3-6-20(13-22,14-23)10-16-4-2-5-18(21)8-16/h2,4-5,8-9,12,23H,3,6-7,10-11,13-14H2,1H3/t20-/m1/s1
InChIKeyAQEHWZBSNPEIMM-HXUWFJFHSA-N
XLogP4.42
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.94
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[4-[[(3R)-3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]methyl]thiophen-2-yl]ethanone with MolForge

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Related Compounds

1-[3-[[3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]ethanone
CID 45228793
[(3S)-3-[(3-chlorophenyl)methyl]-1-[(5-ethylfuran-2-yl)methyl]piperidin-3-yl]methanol
CID 26317970
[(3R)-3-[(3-chlorophenyl)methyl]-1-(pyridin-2-ylmethyl)piperidin-3-yl]methanol
CID 42291689
[(3S)-3-[(3-chlorophenyl)methyl]-1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]piperidin-3-yl]methanol
CID 42302579
N-[2-[[3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]methyl]quinolin-5-yl]acetamide
CID 45176927
1-[4-[[4-[(2-chlorophenyl)methyl]-4-(hydroxymethyl)piperidin-1-yl]methyl]thiophen-2-yl]ethanone
CID 25454897
[3-[(3-chlorophenyl)methyl]-1-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-3-yl]methanol
CID 23723435
1-[4-[[9-(2-phenylethyl)-2,9-diazaspiro[4.5]decan-2-yl]methyl]thiophen-2-yl]ethanone
CID 45248581
3-[[3-benzyl-3-(hydroxymethyl)piperidin-1-yl]methyl]benzoic acid
CID 122034614
4-[[3-benzyl-3-(hydroxymethyl)piperidin-1-yl]methyl]benzoic acid
CID 122034615
1-[4-[[4-(hydroxymethyl)-4-(3-phenylpropyl)piperidin-1-yl]methyl]thiophen-2-yl]ethanone
CID 26319393
1-[4-[[(3R)-3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]methyl]thiophen-2-yl]ethanone
CID 99932555

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(3R)-3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]methyl]thiophen-2-yl]ethanone?
The IUPAC name of 1-[4-[[(3R)-3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]methyl]thiophen-2-yl]ethanone (CID 42147098) is 1-[4-[[(3R)-3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]methyl]thiophen-2-yl]ethanone.
What is the SMILES notation for 1-[4-[[(3R)-3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]methyl]thiophen-2-yl]ethanone?
The canonical SMILES for 1-[4-[[(3R)-3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]methyl]thiophen-2-yl]ethanone is CC(=O)c1cc(CN2CCC[C@@](CO)(Cc3cccc(Cl)c3)C2)cs1.
What is the InChIKey of 1-[4-[[(3R)-3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]methyl]thiophen-2-yl]ethanone?
The InChIKey is AQEHWZBSNPEIMM-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H24ClNO2S/c1-15(24)19-9-17(12-25-19)11-22-7-3-6-20(13-22,14-23)10-16-4-2-5-18(21)8-16/h2,4-5,8-9,12,23H,3,6-7,10-11,13-14H2,1H3/t20-/m1/s1.
What are the key properties of 1-[4-[[(3R)-3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]methyl]thiophen-2-yl]ethanone?
1-[4-[[(3R)-3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]methyl]thiophen-2-yl]ethanone has a molecular weight of 377.94 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(3R)-3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]methyl]thiophen-2-yl]ethanone is sourced from PubChem (CID 42147098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).