[(3R)-3-[(3-chlorophenyl)methyl]-1-(1,4-dithiepan-6-yl)piperidin-3-yl]methanol

C18H26ClNOS2 — CID 25458139

IUPAC[(3R)-3-[(3-chlorophenyl)methyl]-1-(1,4-dithiepan-6-yl)piperidin-3-yl]methanol
SMILESOC[C@@]1(Cc2cccc(Cl)c2)CCCN(C2CSCCSC2)C1
InChIInChI=1S/C18H26ClNOS2/c19-16-4-1-3-15(9-16)10-18(14-21)5-2-6-20(13-18)17-11-22-7-8-23-12-17/h1,3-4,9,17,21H,2,5-8,10-14H2/t18-/m1/s1
InChIKeyQQAKFDGHUFXYDK-GOSISDBHSA-N
MW372.00 g/mol
LogP3.81
Rot. Bonds4

About [(3R)-3-[(3-chlorophenyl)methyl]-1-(1,4-dithiepan-6-yl)piperidin-3-yl]methanol

[(3R)-3-[(3-chlorophenyl)methyl]-1-(1,4-dithiepan-6-yl)piperidin-3-yl]methanol (PubChem CID 25458139) has the molecular formula C18H26ClNOS2 and a molecular weight of 372.00 g/mol. Its IUPAC name is [(3R)-3-[(3-chlorophenyl)methyl]-1-(1,4-dithiepan-6-yl)piperidin-3-yl]methanol.

Molecular Properties

Compound Name[(3R)-3-[(3-chlorophenyl)methyl]-1-(1,4-dithiepan-6-yl)piperidin-3-yl]methanol
PubChem CID25458139
Molecular FormulaC18H26ClNOS2
Molecular Weight372.00 g/mol
Exact Mass371.11
IUPAC Name[(3R)-3-[(3-chlorophenyl)methyl]-1-(1,4-dithiepan-6-yl)piperidin-3-yl]methanol
SMILESOC[C@@]1(Cc2cccc(Cl)c2)CCCN(C2CSCCSC2)C1
InChIInChI=1S/C18H26ClNOS2/c19-16-4-1-3-15(9-16)10-18(14-21)5-2-6-20(13-18)17-11-22-7-8-23-12-17/h1,3-4,9,17,21H,2,5-8,10-14H2/t18-/m1/s1
InChIKeyQQAKFDGHUFXYDK-GOSISDBHSA-N
XLogP3.81
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.00
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(3R)-3-[(3-chlorophenyl)methyl]-1-(pyridin-2-ylmethyl)piperidin-3-yl]methanol
CID 42291689
[(3S)-3-[(3-chlorophenyl)methyl]-1-[(5-ethylfuran-2-yl)methyl]piperidin-3-yl]methanol
CID 26317970
1-[3-[[3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]ethanone
CID 45228793
1-[4-[[(3R)-3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]methyl]thiophen-2-yl]ethanone
CID 42147098
[3-[(3-chlorophenyl)methyl]-1-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-3-yl]methanol
CID 23723435
[(3S)-3-[(3-chlorophenyl)methyl]-1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]piperidin-3-yl]methanol
CID 42302579
[(3R)-3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-(3-prop-2-enoxyphenyl)methanone
CID 25369962
[3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-(2-morpholin-4-ylphenyl)methanone
CID 56702900
[3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-(3-thiophen-3-yl-1H-pyrazol-5-yl)methanone
CID 45185678
[(3S)-3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methanone
CID 42595878
[(3R)-3-[(4-fluorophenyl)methyl]-1-[1-(2-phenylethyl)piperidin-4-yl]piperidin-3-yl]methanol
CID 29002228
N-[(3-chlorophenyl)methyl]-3-[1-(1,4-dithiepan-6-yl)piperidin-4-yl]propanamide
CID 42507954

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[(3-chlorophenyl)methyl]-1-(1,4-dithiepan-6-yl)piperidin-3-yl]methanol?
The IUPAC name of [(3R)-3-[(3-chlorophenyl)methyl]-1-(1,4-dithiepan-6-yl)piperidin-3-yl]methanol (CID 25458139) is [(3R)-3-[(3-chlorophenyl)methyl]-1-(1,4-dithiepan-6-yl)piperidin-3-yl]methanol.
What is the SMILES notation for [(3R)-3-[(3-chlorophenyl)methyl]-1-(1,4-dithiepan-6-yl)piperidin-3-yl]methanol?
The canonical SMILES for [(3R)-3-[(3-chlorophenyl)methyl]-1-(1,4-dithiepan-6-yl)piperidin-3-yl]methanol is OC[C@@]1(Cc2cccc(Cl)c2)CCCN(C2CSCCSC2)C1.
What is the InChIKey of [(3R)-3-[(3-chlorophenyl)methyl]-1-(1,4-dithiepan-6-yl)piperidin-3-yl]methanol?
The InChIKey is QQAKFDGHUFXYDK-GOSISDBHSA-N. The full InChI is InChI=1S/C18H26ClNOS2/c19-16-4-1-3-15(9-16)10-18(14-21)5-2-6-20(13-18)17-11-22-7-8-23-12-17/h1,3-4,9,17,21H,2,5-8,10-14H2/t18-/m1/s1.
What are the key properties of [(3R)-3-[(3-chlorophenyl)methyl]-1-(1,4-dithiepan-6-yl)piperidin-3-yl]methanol?
[(3R)-3-[(3-chlorophenyl)methyl]-1-(1,4-dithiepan-6-yl)piperidin-3-yl]methanol has a molecular weight of 372.00 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[(3-chlorophenyl)methyl]-1-(1,4-dithiepan-6-yl)piperidin-3-yl]methanol is sourced from PubChem (CID 25458139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).