2-[(2S)-1-[(3R)-3-imidazol-1-ylpiperidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile

C18H20N4O2 — CID 95343524

IUPAC2-[(2S)-1-[(3R)-3-imidazol-1-ylpiperidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
SMILESC[C@H](Oc1ccccc1C#N)C(=O)N1CCC[C@@H](n2ccnc2)C1
InChIInChI=1S/C18H20N4O2/c1-14(24-17-7-3-2-5-15(17)11-19)18(23)21-9-4-6-16(12-21)22-10-8-20-13-22/h2-3,5,7-8,10,13-14,16H,4,6,9,12H2,1H3/t14-,16+/m0/s1
InChIKeyFZJFKCJMGIKDHI-GOEBONIOSA-N
MW324.38 g/mol
LogP2.39
Rot. Bonds4

About 2-[(2S)-1-[(3R)-3-imidazol-1-ylpiperidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile

2-[(2S)-1-[(3R)-3-imidazol-1-ylpiperidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile (PubChem CID 95343524) has the molecular formula C18H20N4O2 and a molecular weight of 324.38 g/mol. Its IUPAC name is 2-[(2S)-1-[(3R)-3-imidazol-1-ylpiperidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile.

Molecular Properties

Compound Name2-[(2S)-1-[(3R)-3-imidazol-1-ylpiperidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
PubChem CID95343524
Molecular FormulaC18H20N4O2
Molecular Weight324.38 g/mol
Exact Mass324.16
IUPAC Name2-[(2S)-1-[(3R)-3-imidazol-1-ylpiperidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
SMILESC[C@H](Oc1ccccc1C#N)C(=O)N1CCC[C@@H](n2ccnc2)C1
InChIInChI=1S/C18H20N4O2/c1-14(24-17-7-3-2-5-15(17)11-19)18(23)21-9-4-6-16(12-21)22-10-8-20-13-22/h2-3,5,7-8,10,13-14,16H,4,6,9,12H2,1H3/t14-,16+/m0/s1
InChIKeyFZJFKCJMGIKDHI-GOEBONIOSA-N
XLogP2.39
TPSA71.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-[(3R)-3-hydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
CID 66291798
1-[(3R)-3-imidazol-1-ylpiperidin-1-yl]-2-(2-propan-2-yloxyphenyl)ethanone
CID 95314197
2-[(2S)-1-[(3R)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
CID 96514374
2-[1-[3-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
CID 166269651
2-[3-methyl-1-oxo-1-(3-pyrrolidin-1-ylpiperidin-1-yl)butan-2-yl]oxybenzonitrile
CID 86823266
2-[(2R)-1-(4-acetyl-1,4-diazepan-1-yl)-1-oxopropan-2-yl]oxybenzonitrile
CID 94069833
(2R)-2-(benzimidazol-1-yl)-1-[(3R)-3-imidazol-1-ylpiperidin-1-yl]propan-1-one
CID 95313077
2-[(2S)-1-[4-[(1R,2S)-2-hydroxycyclopentyl]piperazin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
CID 95759342
2-[(2S)-1-[4-[(1S,2S)-2-hydroxycyclopentyl]piperazin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
CID 95759344
2-[1-[2-(2-cyanophenoxy)propanoyl]piperidin-4-yl]acetamide
CID 56797155
N-[(1S)-1-cyclopentyl-2-[(3S)-3-imidazol-1-ylpiperidin-1-yl]-2-oxoethyl]acetamide
CID 95313828
(2S)-1-[(2S)-2-(2-cyanophenoxy)propanoyl]piperidine-2-carboxylic acid
CID 95766784

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-[(3R)-3-imidazol-1-ylpiperidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile?
The IUPAC name of 2-[(2S)-1-[(3R)-3-imidazol-1-ylpiperidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile (CID 95343524) is 2-[(2S)-1-[(3R)-3-imidazol-1-ylpiperidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile.
What is the SMILES notation for 2-[(2S)-1-[(3R)-3-imidazol-1-ylpiperidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile?
The canonical SMILES for 2-[(2S)-1-[(3R)-3-imidazol-1-ylpiperidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile is C[C@H](Oc1ccccc1C#N)C(=O)N1CCC[C@@H](n2ccnc2)C1.
What is the InChIKey of 2-[(2S)-1-[(3R)-3-imidazol-1-ylpiperidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile?
The InChIKey is FZJFKCJMGIKDHI-GOEBONIOSA-N. The full InChI is InChI=1S/C18H20N4O2/c1-14(24-17-7-3-2-5-15(17)11-19)18(23)21-9-4-6-16(12-21)22-10-8-20-13-22/h2-3,5,7-8,10,13-14,16H,4,6,9,12H2,1H3/t14-,16+/m0/s1.
What are the key properties of 2-[(2S)-1-[(3R)-3-imidazol-1-ylpiperidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile?
2-[(2S)-1-[(3R)-3-imidazol-1-ylpiperidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile has a molecular weight of 324.38 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-[(3R)-3-imidazol-1-ylpiperidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile is sourced from PubChem (CID 95343524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).