1-[(3R)-3-imidazol-1-ylpiperidin-1-yl]-2-propan-2-ylsulfonylethanone

C13H21N3O3S — CID 95345962

IUPAC1-[(3R)-3-imidazol-1-ylpiperidin-1-yl]-2-propan-2-ylsulfonylethanone
SMILESCC(C)S(=O)(=O)CC(=O)N1CCC[C@@H](n2ccnc2)C1
InChIInChI=1S/C13H21N3O3S/c1-11(2)20(18,19)9-13(17)15-6-3-4-12(8-15)16-7-5-14-10-16/h5,7,10-12H,3-4,6,8-9H2,1-2H3/t12-/m1/s1
InChIKeyBGZXRBILDVJXJR-GFCCVEGCSA-N
MW299.40 g/mol
LogP0.87
Rot. Bonds4

About 1-[(3R)-3-imidazol-1-ylpiperidin-1-yl]-2-propan-2-ylsulfonylethanone

1-[(3R)-3-imidazol-1-ylpiperidin-1-yl]-2-propan-2-ylsulfonylethanone (PubChem CID 95345962) has the molecular formula C13H21N3O3S and a molecular weight of 299.40 g/mol. Its IUPAC name is 1-[(3R)-3-imidazol-1-ylpiperidin-1-yl]-2-propan-2-ylsulfonylethanone.

Molecular Properties

Compound Name1-[(3R)-3-imidazol-1-ylpiperidin-1-yl]-2-propan-2-ylsulfonylethanone
PubChem CID95345962
Molecular FormulaC13H21N3O3S
Molecular Weight299.40 g/mol
Exact Mass299.13
IUPAC Name1-[(3R)-3-imidazol-1-ylpiperidin-1-yl]-2-propan-2-ylsulfonylethanone
SMILESCC(C)S(=O)(=O)CC(=O)N1CCC[C@@H](n2ccnc2)C1
InChIInChI=1S/C13H21N3O3S/c1-11(2)20(18,19)9-13(17)15-6-3-4-12(8-15)16-7-5-14-10-16/h5,7,10-12H,3-4,6,8-9H2,1-2H3/t12-/m1/s1
InChIKeyBGZXRBILDVJXJR-GFCCVEGCSA-N
XLogP0.87
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3R)-3-imidazol-1-ylpiperidin-1-yl]-2-[methyl(propan-2-yl)amino]ethanone
CID 95341948
1-[(3R)-3-imidazol-1-ylpiperidin-1-yl]-2-(2-propan-2-yloxyphenyl)ethanone
CID 95314197
2-[(1R)-cyclopent-2-en-1-yl]-1-[(3S)-3-imidazol-1-ylpiperidin-1-yl]ethanone
CID 95349938
[(3R)-3-imidazol-1-ylpiperidin-1-yl]-[(2S)-1-methylsulfonylpiperidin-2-yl]methanone
CID 100856759
1-[(3S)-3-imidazol-1-ylpiperidin-1-yl]-3-[(2R)-oxolan-2-yl]propan-1-one
CID 95569091
2-(3,4-dichlorophenyl)-1-[(3R)-3-imidazol-1-ylpiperidin-1-yl]ethanone
CID 95313849
1-[(3R)-3-imidazol-1-ylpiperidin-1-yl]-3-[(2R)-oxolan-2-yl]propan-1-one
CID 95569090
2-(5-chloro-3-methyl-1,2-oxazol-4-yl)-1-[(3S)-3-imidazol-1-ylpiperidin-1-yl]ethanone
CID 95569054
N-[1-(4-chlorophenyl)ethyl]-3-imidazol-1-ylpiperidine-1-carboxamide
CID 166192757
1-[(3S)-3-imidazol-1-ylpiperidin-1-yl]-4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)butan-1-one
CID 95312178
N-[(1S)-1-cyclopentyl-2-[(3S)-3-imidazol-1-ylpiperidin-1-yl]-2-oxoethyl]acetamide
CID 95313828
1-[(3R)-3-imidazol-1-ylpiperidin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone
CID 95317069

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-imidazol-1-ylpiperidin-1-yl]-2-propan-2-ylsulfonylethanone?
The IUPAC name of 1-[(3R)-3-imidazol-1-ylpiperidin-1-yl]-2-propan-2-ylsulfonylethanone (CID 95345962) is 1-[(3R)-3-imidazol-1-ylpiperidin-1-yl]-2-propan-2-ylsulfonylethanone.
What is the SMILES notation for 1-[(3R)-3-imidazol-1-ylpiperidin-1-yl]-2-propan-2-ylsulfonylethanone?
The canonical SMILES for 1-[(3R)-3-imidazol-1-ylpiperidin-1-yl]-2-propan-2-ylsulfonylethanone is CC(C)S(=O)(=O)CC(=O)N1CCC[C@@H](n2ccnc2)C1.
What is the InChIKey of 1-[(3R)-3-imidazol-1-ylpiperidin-1-yl]-2-propan-2-ylsulfonylethanone?
The InChIKey is BGZXRBILDVJXJR-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H21N3O3S/c1-11(2)20(18,19)9-13(17)15-6-3-4-12(8-15)16-7-5-14-10-16/h5,7,10-12H,3-4,6,8-9H2,1-2H3/t12-/m1/s1.
What are the key properties of 1-[(3R)-3-imidazol-1-ylpiperidin-1-yl]-2-propan-2-ylsulfonylethanone?
1-[(3R)-3-imidazol-1-ylpiperidin-1-yl]-2-propan-2-ylsulfonylethanone has a molecular weight of 299.40 g/mol, XLogP of 0.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-imidazol-1-ylpiperidin-1-yl]-2-propan-2-ylsulfonylethanone is sourced from PubChem (CID 95345962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).