[(3R,5S)-1-[(5-cyclohexylsulfanylfuran-2-yl)methyl]-5-[(dimethylamino)methyl]piperidin-3-yl]methanol

C20H34N2O2S — CID 133134512

IUPAC[(3R,5S)-1-[(5-cyclohexylsulfanylfuran-2-yl)methyl]-5-[(dimethylamino)methyl]piperidin-3-yl]methanol
SMILESCN(C)C[C@@H]1C[C@@H](CO)CN(Cc2ccc(SC3CCCCC3)o2)C1
InChIInChI=1S/C20H34N2O2S/c1-21(2)11-16-10-17(15-23)13-22(12-16)14-18-8-9-20(24-18)25-19-6-4-3-5-7-19/h8-9,16-17,19,23H,3-7,10-15H2,1-2H3/t16-,17+/m0/s1
InChIKeyWHHGPGORCGCXLJ-DLBZAZTESA-N
MW366.57 g/mol
LogP3.70
Rot. Bonds7

About [(3R,5S)-1-[(5-cyclohexylsulfanylfuran-2-yl)methyl]-5-[(dimethylamino)methyl]piperidin-3-yl]methanol

[(3R,5S)-1-[(5-cyclohexylsulfanylfuran-2-yl)methyl]-5-[(dimethylamino)methyl]piperidin-3-yl]methanol (PubChem CID 133134512) has the molecular formula C20H34N2O2S and a molecular weight of 366.57 g/mol. Its IUPAC name is [(3R,5S)-1-[(5-cyclohexylsulfanylfuran-2-yl)methyl]-5-[(dimethylamino)methyl]piperidin-3-yl]methanol.

Molecular Properties

Compound Name[(3R,5S)-1-[(5-cyclohexylsulfanylfuran-2-yl)methyl]-5-[(dimethylamino)methyl]piperidin-3-yl]methanol
PubChem CID133134512
Molecular FormulaC20H34N2O2S
Molecular Weight366.57 g/mol
Exact Mass366.23
IUPAC Name[(3R,5S)-1-[(5-cyclohexylsulfanylfuran-2-yl)methyl]-5-[(dimethylamino)methyl]piperidin-3-yl]methanol
SMILESCN(C)C[C@@H]1C[C@@H](CO)CN(Cc2ccc(SC3CCCCC3)o2)C1
InChIInChI=1S/C20H34N2O2S/c1-21(2)11-16-10-17(15-23)13-22(12-16)14-18-8-9-20(24-18)25-19-6-4-3-5-7-19/h8-9,16-17,19,23H,3-7,10-15H2,1-2H3/t16-,17+/m0/s1
InChIKeyWHHGPGORCGCXLJ-DLBZAZTESA-N
XLogP3.70
TPSA39.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.57
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-1-[(5-cyclohexylsulfanylfuran-2-yl)methyl]-5-[(dimethylamino)methyl]piperidin-3-yl]methanol?
The IUPAC name of [(3R,5S)-1-[(5-cyclohexylsulfanylfuran-2-yl)methyl]-5-[(dimethylamino)methyl]piperidin-3-yl]methanol (CID 133134512) is [(3R,5S)-1-[(5-cyclohexylsulfanylfuran-2-yl)methyl]-5-[(dimethylamino)methyl]piperidin-3-yl]methanol.
What is the SMILES notation for [(3R,5S)-1-[(5-cyclohexylsulfanylfuran-2-yl)methyl]-5-[(dimethylamino)methyl]piperidin-3-yl]methanol?
The canonical SMILES for [(3R,5S)-1-[(5-cyclohexylsulfanylfuran-2-yl)methyl]-5-[(dimethylamino)methyl]piperidin-3-yl]methanol is CN(C)C[C@@H]1C[C@@H](CO)CN(Cc2ccc(SC3CCCCC3)o2)C1.
What is the InChIKey of [(3R,5S)-1-[(5-cyclohexylsulfanylfuran-2-yl)methyl]-5-[(dimethylamino)methyl]piperidin-3-yl]methanol?
The InChIKey is WHHGPGORCGCXLJ-DLBZAZTESA-N. The full InChI is InChI=1S/C20H34N2O2S/c1-21(2)11-16-10-17(15-23)13-22(12-16)14-18-8-9-20(24-18)25-19-6-4-3-5-7-19/h8-9,16-17,19,23H,3-7,10-15H2,1-2H3/t16-,17+/m0/s1.
What are the key properties of [(3R,5S)-1-[(5-cyclohexylsulfanylfuran-2-yl)methyl]-5-[(dimethylamino)methyl]piperidin-3-yl]methanol?
[(3R,5S)-1-[(5-cyclohexylsulfanylfuran-2-yl)methyl]-5-[(dimethylamino)methyl]piperidin-3-yl]methanol has a molecular weight of 366.57 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S)-1-[(5-cyclohexylsulfanylfuran-2-yl)methyl]-5-[(dimethylamino)methyl]piperidin-3-yl]methanol is sourced from PubChem (CID 133134512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).