2-hydroxy-1-[4-(1-methylimidazol-2-yl)piperidin-1-yl]-4-methylsulfanylbutan-1-one

C14H23N3O2S — CID 70771246

IUPAC2-hydroxy-1-[4-(1-methylimidazol-2-yl)piperidin-1-yl]-4-methylsulfanylbutan-1-one
SMILESCSCCC(O)C(=O)N1CCC(c2nccn2C)CC1
InChIInChI=1S/C14H23N3O2S/c1-16-9-6-15-13(16)11-3-7-17(8-4-11)14(19)12(18)5-10-20-2/h6,9,11-12,18H,3-5,7-8,10H2,1-2H3
InChIKeyRWBLCROTDXJXOJ-UHFFFAOYSA-N
MW297.42 g/mol
LogP1.24
Rot. Bonds5

About 2-hydroxy-1-[4-(1-methylimidazol-2-yl)piperidin-1-yl]-4-methylsulfanylbutan-1-one

2-hydroxy-1-[4-(1-methylimidazol-2-yl)piperidin-1-yl]-4-methylsulfanylbutan-1-one (PubChem CID 70771246) has the molecular formula C14H23N3O2S and a molecular weight of 297.42 g/mol. Its IUPAC name is 2-hydroxy-1-[4-(1-methylimidazol-2-yl)piperidin-1-yl]-4-methylsulfanylbutan-1-one.

Molecular Properties

Compound Name2-hydroxy-1-[4-(1-methylimidazol-2-yl)piperidin-1-yl]-4-methylsulfanylbutan-1-one
PubChem CID70771246
Molecular FormulaC14H23N3O2S
Molecular Weight297.42 g/mol
Exact Mass297.15
IUPAC Name2-hydroxy-1-[4-(1-methylimidazol-2-yl)piperidin-1-yl]-4-methylsulfanylbutan-1-one
SMILESCSCCC(O)C(=O)N1CCC(c2nccn2C)CC1
InChIInChI=1S/C14H23N3O2S/c1-16-9-6-15-13(16)11-3-7-17(8-4-11)14(19)12(18)5-10-20-2/h6,9,11-12,18H,3-5,7-8,10H2,1-2H3
InChIKeyRWBLCROTDXJXOJ-UHFFFAOYSA-N
XLogP1.24
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

propan-2-yl 4-(1-methylimidazol-2-yl)piperidine-1-carboxylate
CID 72932190
2-hydroxy-4-methylsulfanyl-1-(4-pyrazin-2-ylpiperazin-1-yl)butan-1-one
CID 86284578
1-[4-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]-3-methylsulfanylpropan-1-one
CID 72919738
2-hydroxy-1-[4-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-4-methylsulfanylbutan-1-one
CID 72931914
(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[4-(1-methylimidazol-2-yl)piperidin-1-yl]propan-1-one
CID 97125171
2-methyl-6-[4-(1-methylimidazol-2-yl)piperidine-1-carbonyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 72927882
1-[4-(1-methylimidazol-2-yl)piperidin-1-yl]-2-(4-methylsulfonylphenyl)ethanone
CID 72896741
1-[4-(1-methylimidazol-2-yl)piperidin-1-yl]-2-(4-phenylpiperidin-1-yl)ethanone
CID 70767253
(2S)-2-methyl-1-[(3R)-4-methyl-3-(1-methylimidazol-2-yl)piperazin-1-yl]-3-methylsulfanylpropan-1-one
CID 129478886
N-[1-(dimethylamino)-1-oxopropan-2-yl]-3-(1-methylimidazol-2-yl)pyrrolidine-1-carboxamide
CID 132984539
2-(2-methoxyphenyl)-1-[4-(1-methylimidazol-2-yl)piperidin-1-yl]ethanone
CID 70718807
2-cyclopentyl-1-methylimidazole
CID 83382106

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1-[4-(1-methylimidazol-2-yl)piperidin-1-yl]-4-methylsulfanylbutan-1-one?
The IUPAC name of 2-hydroxy-1-[4-(1-methylimidazol-2-yl)piperidin-1-yl]-4-methylsulfanylbutan-1-one (CID 70771246) is 2-hydroxy-1-[4-(1-methylimidazol-2-yl)piperidin-1-yl]-4-methylsulfanylbutan-1-one.
What is the SMILES notation for 2-hydroxy-1-[4-(1-methylimidazol-2-yl)piperidin-1-yl]-4-methylsulfanylbutan-1-one?
The canonical SMILES for 2-hydroxy-1-[4-(1-methylimidazol-2-yl)piperidin-1-yl]-4-methylsulfanylbutan-1-one is CSCCC(O)C(=O)N1CCC(c2nccn2C)CC1.
What is the InChIKey of 2-hydroxy-1-[4-(1-methylimidazol-2-yl)piperidin-1-yl]-4-methylsulfanylbutan-1-one?
The InChIKey is RWBLCROTDXJXOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2S/c1-16-9-6-15-13(16)11-3-7-17(8-4-11)14(19)12(18)5-10-20-2/h6,9,11-12,18H,3-5,7-8,10H2,1-2H3.
What are the key properties of 2-hydroxy-1-[4-(1-methylimidazol-2-yl)piperidin-1-yl]-4-methylsulfanylbutan-1-one?
2-hydroxy-1-[4-(1-methylimidazol-2-yl)piperidin-1-yl]-4-methylsulfanylbutan-1-one has a molecular weight of 297.42 g/mol, XLogP of 1.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1-[4-(1-methylimidazol-2-yl)piperidin-1-yl]-4-methylsulfanylbutan-1-one is sourced from PubChem (CID 70771246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).