1-[3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-methylsulfanylethanone

C14H26N2O2S — CID 156603230

IUPAC1-[3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-methylsulfanylethanone
SMILESCSCC(=O)N1CC(CO)CC(CN2CCCC2)C1
InChIInChI=1S/C14H26N2O2S/c1-19-11-14(18)16-8-12(6-13(9-16)10-17)7-15-4-2-3-5-15/h12-13,17H,2-11H2,1H3
InChIKeyYOESVOWNRMEDFJ-UHFFFAOYSA-N
MW286.44 g/mol
LogP0.90
Rot. Bonds5

About 1-[3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-methylsulfanylethanone

1-[3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-methylsulfanylethanone (PubChem CID 156603230) has the molecular formula C14H26N2O2S and a molecular weight of 286.44 g/mol. Its IUPAC name is 1-[3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-methylsulfanylethanone.

Molecular Properties

Compound Name1-[3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-methylsulfanylethanone
PubChem CID156603230
Molecular FormulaC14H26N2O2S
Molecular Weight286.44 g/mol
Exact Mass286.17
IUPAC Name1-[3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-methylsulfanylethanone
SMILESCSCC(=O)N1CC(CO)CC(CN2CCCC2)C1
InChIInChI=1S/C14H26N2O2S/c1-19-11-14(18)16-8-12(6-13(9-16)10-17)7-15-4-2-3-5-15/h12-13,17H,2-11H2,1H3
InChIKeyYOESVOWNRMEDFJ-UHFFFAOYSA-N
XLogP0.90
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.44
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3R,5R)-3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-1-yl]-2-methylsulfanylethanone
CID 72900253
1-[3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-3-(1,2,4-triazol-4-yl)propan-1-one
CID 156603706
3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(3S,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-1-one
CID 72851379
[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-(4-methoxyphenyl)methanone
CID 72915886
2-(3-fluorophenoxy)-1-[(3R,5S)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone
CID 133138823
(3S,5R)-N-cyclohexyl-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidine-1-carboxamide
CID 72839775
(2-chloro-5-methylphenyl)-[(3S,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone
CID 72893594
(4-fluoro-3-methylphenyl)-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone
CID 70713621
1-[(3R,5R)-3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-1-yl]-2-(triazol-2-yl)ethanone
CID 72887840
(2-ethyl-4-pyridinyl)-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone
CID 70708555
[(3S,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-(2-methoxy-4-pyridinyl)methanone
CID 72919288
1-[3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]-3-methylsulfonylpropan-1-one
CID 156603588

Frequently Asked Questions

What is the IUPAC name of 1-[3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-methylsulfanylethanone?
The IUPAC name of 1-[3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-methylsulfanylethanone (CID 156603230) is 1-[3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-methylsulfanylethanone.
What is the SMILES notation for 1-[3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-methylsulfanylethanone?
The canonical SMILES for 1-[3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-methylsulfanylethanone is CSCC(=O)N1CC(CO)CC(CN2CCCC2)C1.
What is the InChIKey of 1-[3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-methylsulfanylethanone?
The InChIKey is YOESVOWNRMEDFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O2S/c1-19-11-14(18)16-8-12(6-13(9-16)10-17)7-15-4-2-3-5-15/h12-13,17H,2-11H2,1H3.
What are the key properties of 1-[3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-methylsulfanylethanone?
1-[3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-methylsulfanylethanone has a molecular weight of 286.44 g/mol, XLogP of 0.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-methylsulfanylethanone is sourced from PubChem (CID 156603230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).