[1-[[(3S,4S)-4-(hydroxymethyl)-1-[(3-methylsulfanylphenyl)methyl]pyrrolidin-3-yl]methyl]piperidin-4-yl]methanol

C20H32N2O2S — CID 133125853

IUPAC[1-[[(3S,4S)-4-(hydroxymethyl)-1-[(3-methylsulfanylphenyl)methyl]pyrrolidin-3-yl]methyl]piperidin-4-yl]methanol
SMILESCSc1cccc(CN2C[C@@H](CO)[C@@H](CN3CCC(CO)CC3)C2)c1
InChIInChI=1S/C20H32N2O2S/c1-25-20-4-2-3-17(9-20)10-22-12-18(19(13-22)15-24)11-21-7-5-16(14-23)6-8-21/h2-4,9,16,18-19,23-24H,5-8,10-15H2,1H3/t18-,19-/m0/s1
InChIKeyBUCDHLDTTAZYJI-OALUTQOASA-N
MW364.56 g/mol
LogP2.15
Rot. Bonds7

About [1-[[(3S,4S)-4-(hydroxymethyl)-1-[(3-methylsulfanylphenyl)methyl]pyrrolidin-3-yl]methyl]piperidin-4-yl]methanol

[1-[[(3S,4S)-4-(hydroxymethyl)-1-[(3-methylsulfanylphenyl)methyl]pyrrolidin-3-yl]methyl]piperidin-4-yl]methanol (PubChem CID 133125853) has the molecular formula C20H32N2O2S and a molecular weight of 364.56 g/mol. Its IUPAC name is [1-[[(3S,4S)-4-(hydroxymethyl)-1-[(3-methylsulfanylphenyl)methyl]pyrrolidin-3-yl]methyl]piperidin-4-yl]methanol.

Molecular Properties

Compound Name[1-[[(3S,4S)-4-(hydroxymethyl)-1-[(3-methylsulfanylphenyl)methyl]pyrrolidin-3-yl]methyl]piperidin-4-yl]methanol
PubChem CID133125853
Molecular FormulaC20H32N2O2S
Molecular Weight364.56 g/mol
Exact Mass364.22
IUPAC Name[1-[[(3S,4S)-4-(hydroxymethyl)-1-[(3-methylsulfanylphenyl)methyl]pyrrolidin-3-yl]methyl]piperidin-4-yl]methanol
SMILESCSc1cccc(CN2C[C@@H](CO)[C@@H](CN3CCC(CO)CC3)C2)c1
InChIInChI=1S/C20H32N2O2S/c1-25-20-4-2-3-17(9-20)10-22-12-18(19(13-22)15-24)11-21-7-5-16(14-23)6-8-21/h2-4,9,16,18-19,23-24H,5-8,10-15H2,1H3/t18-,19-/m0/s1
InChIKeyBUCDHLDTTAZYJI-OALUTQOASA-N
XLogP2.15
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.56
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[1-[[(3R,4R)-1-[(3-fluoro-5-methylphenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl]piperidin-4-yl]methanol
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3-ethyl-1-[(3-methylsulfanylphenyl)methyl]azetidine
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[1-[[3-[(dimethylamino)methyl]phenyl]methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
CID 78085255
[1-[[1-[(3-methylsulfanylphenyl)methyl]piperidin-4-yl]methyl]triazol-4-yl]methanol
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[1-benzyl-4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-3-yl]methanol
CID 18723469
(3R,4R)-1-[(3-methylsulfanylphenyl)methyl]-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol
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[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methanol
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1-[1-[[1-[(3-methylsulfanylphenyl)methyl]piperidin-4-yl]methyl]triazol-4-yl]ethanol
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[1-[(3-propoxyphenyl)methyl]piperidin-4-yl]methanol
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[(3S,4S)-1-(naphthalen-2-ylmethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
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[1-[[(3R,4R)-4-(hydroxymethyl)-1-[(2-methoxy-3,5-dimethylphenyl)methyl]pyrrolidin-3-yl]methyl]piperidin-4-yl]methanol
CID 72904268
(7S,9aR)-7-(hydroxymethyl)-2-[(3-methylsulfanylphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
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Frequently Asked Questions

What is the IUPAC name of [1-[[(3S,4S)-4-(hydroxymethyl)-1-[(3-methylsulfanylphenyl)methyl]pyrrolidin-3-yl]methyl]piperidin-4-yl]methanol?
The IUPAC name of [1-[[(3S,4S)-4-(hydroxymethyl)-1-[(3-methylsulfanylphenyl)methyl]pyrrolidin-3-yl]methyl]piperidin-4-yl]methanol (CID 133125853) is [1-[[(3S,4S)-4-(hydroxymethyl)-1-[(3-methylsulfanylphenyl)methyl]pyrrolidin-3-yl]methyl]piperidin-4-yl]methanol.
What is the SMILES notation for [1-[[(3S,4S)-4-(hydroxymethyl)-1-[(3-methylsulfanylphenyl)methyl]pyrrolidin-3-yl]methyl]piperidin-4-yl]methanol?
The canonical SMILES for [1-[[(3S,4S)-4-(hydroxymethyl)-1-[(3-methylsulfanylphenyl)methyl]pyrrolidin-3-yl]methyl]piperidin-4-yl]methanol is CSc1cccc(CN2C[C@@H](CO)[C@@H](CN3CCC(CO)CC3)C2)c1.
What is the InChIKey of [1-[[(3S,4S)-4-(hydroxymethyl)-1-[(3-methylsulfanylphenyl)methyl]pyrrolidin-3-yl]methyl]piperidin-4-yl]methanol?
The InChIKey is BUCDHLDTTAZYJI-OALUTQOASA-N. The full InChI is InChI=1S/C20H32N2O2S/c1-25-20-4-2-3-17(9-20)10-22-12-18(19(13-22)15-24)11-21-7-5-16(14-23)6-8-21/h2-4,9,16,18-19,23-24H,5-8,10-15H2,1H3/t18-,19-/m0/s1.
What are the key properties of [1-[[(3S,4S)-4-(hydroxymethyl)-1-[(3-methylsulfanylphenyl)methyl]pyrrolidin-3-yl]methyl]piperidin-4-yl]methanol?
[1-[[(3S,4S)-4-(hydroxymethyl)-1-[(3-methylsulfanylphenyl)methyl]pyrrolidin-3-yl]methyl]piperidin-4-yl]methanol has a molecular weight of 364.56 g/mol, XLogP of 2.15, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[(3S,4S)-4-(hydroxymethyl)-1-[(3-methylsulfanylphenyl)methyl]pyrrolidin-3-yl]methyl]piperidin-4-yl]methanol is sourced from PubChem (CID 133125853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).