1-[3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]-2-pyrimidin-2-ylsulfanylethanone

C20H25N3O2S — CID 45220389

IUPAC1-[3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]-2-pyrimidin-2-ylsulfanylethanone
SMILESO=C(CSc1ncccn1)N1CCCC(CO)(CCc2ccccc2)C1
InChIInChI=1S/C20H25N3O2S/c24-16-20(10-8-17-6-2-1-3-7-17)9-4-13-23(15-20)18(25)14-26-19-21-11-5-12-22-19/h1-3,5-7,11-12,24H,4,8-10,13-16H2
InChIKeyBBNKRVWFHGTJQJ-UHFFFAOYSA-N
MW371.51 g/mol
LogP2.80
Rot. Bonds7

About 1-[3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]-2-pyrimidin-2-ylsulfanylethanone

1-[3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]-2-pyrimidin-2-ylsulfanylethanone (PubChem CID 45220389) has the molecular formula C20H25N3O2S and a molecular weight of 371.51 g/mol. Its IUPAC name is 1-[3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]-2-pyrimidin-2-ylsulfanylethanone.

Molecular Properties

Compound Name1-[3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]-2-pyrimidin-2-ylsulfanylethanone
PubChem CID45220389
Molecular FormulaC20H25N3O2S
Molecular Weight371.51 g/mol
Exact Mass371.17
IUPAC Name1-[3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]-2-pyrimidin-2-ylsulfanylethanone
SMILESO=C(CSc1ncccn1)N1CCCC(CO)(CCc2ccccc2)C1
InChIInChI=1S/C20H25N3O2S/c24-16-20(10-8-17-6-2-1-3-7-17)9-4-13-23(15-20)18(25)14-26-19-21-11-5-12-22-19/h1-3,5-7,11-12,24H,4,8-10,13-16H2
InChIKeyBBNKRVWFHGTJQJ-UHFFFAOYSA-N
XLogP2.80
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.51
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3R)-3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]-2-pyrimidin-2-ylsulfanylethanone
CID 25303247
1-[(3R)-3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]-3-(tetrazol-1-yl)propan-1-one
CID 26325656
1-[(3S)-3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]-3-(tetrazol-1-yl)propan-1-one
CID 26325654
1-[3-(hydroxymethyl)-3-(3-phenylpropyl)piperidin-1-yl]-3-(4-methylpiperazin-1-yl)propan-1-one
CID 45201155
[3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]-thiophen-3-ylmethanone
CID 45180792
[(3R)-3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone
CID 25305670
[(3S)-1-(4-aminopyrimidin-2-yl)-3-(2-phenylethyl)piperidin-3-yl]methanol
CID 95208187
1-[3-[methyl(2-phenylethyl)amino]piperidin-1-yl]-2-pyrimidin-2-ylsulfanylethanone
CID 45202124
2-pyrimidin-2-ylsulfanyl-1-[4-(2-pyrimidin-2-ylsulfanylacetyl)piperazin-1-yl]ethanone
CID 1239284
1-[4-[(3R)-3-(hydroxymethyl)-3-(2-phenylethyl)piperidine-1-carbonyl]thiophen-2-yl]ethanone
CID 25479654
1-[4-[(3R)-3-(hydroxymethyl)-3-(2-phenylethyl)piperidine-1-carbonyl]phenyl]pyrrolidin-2-one
CID 42393004
(1,5-dimethylpyrazol-3-yl)-[3-(hydroxymethyl)-3-(3-phenylpropyl)piperidin-1-yl]methanone
CID 45241873

Frequently Asked Questions

What is the IUPAC name of 1-[3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]-2-pyrimidin-2-ylsulfanylethanone?
The IUPAC name of 1-[3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]-2-pyrimidin-2-ylsulfanylethanone (CID 45220389) is 1-[3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]-2-pyrimidin-2-ylsulfanylethanone.
What is the SMILES notation for 1-[3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]-2-pyrimidin-2-ylsulfanylethanone?
The canonical SMILES for 1-[3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]-2-pyrimidin-2-ylsulfanylethanone is O=C(CSc1ncccn1)N1CCCC(CO)(CCc2ccccc2)C1.
What is the InChIKey of 1-[3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]-2-pyrimidin-2-ylsulfanylethanone?
The InChIKey is BBNKRVWFHGTJQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2S/c24-16-20(10-8-17-6-2-1-3-7-17)9-4-13-23(15-20)18(25)14-26-19-21-11-5-12-22-19/h1-3,5-7,11-12,24H,4,8-10,13-16H2.
What are the key properties of 1-[3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]-2-pyrimidin-2-ylsulfanylethanone?
1-[3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]-2-pyrimidin-2-ylsulfanylethanone has a molecular weight of 371.51 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]-2-pyrimidin-2-ylsulfanylethanone is sourced from PubChem (CID 45220389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).