2-[(2S)-1-[4-[(1S,2S)-2-hydroxycyclopentyl]piperazin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile

C19H25N3O3 — CID 95759344

IUPAC2-[(2S)-1-[4-[(1S,2S)-2-hydroxycyclopentyl]piperazin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
SMILESC[C@H](Oc1ccccc1C#N)C(=O)N1CCN([C@H]2CCC[C@@H]2O)CC1
InChIInChI=1S/C19H25N3O3/c1-14(25-18-8-3-2-5-15(18)13-20)19(24)22-11-9-21(10-12-22)16-6-4-7-17(16)23/h2-3,5,8,14,16-17,23H,4,6-7,9-12H2,1H3/t14-,16-,17-/m0/s1
InChIKeyWEMJRADBZVCGOL-XIRDDKMYSA-N
MW343.43 g/mol
LogP1.38
Rot. Bonds4

About 2-[(2S)-1-[4-[(1S,2S)-2-hydroxycyclopentyl]piperazin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile

2-[(2S)-1-[4-[(1S,2S)-2-hydroxycyclopentyl]piperazin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile (PubChem CID 95759344) has the molecular formula C19H25N3O3 and a molecular weight of 343.43 g/mol. Its IUPAC name is 2-[(2S)-1-[4-[(1S,2S)-2-hydroxycyclopentyl]piperazin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile.

Molecular Properties

Compound Name2-[(2S)-1-[4-[(1S,2S)-2-hydroxycyclopentyl]piperazin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
PubChem CID95759344
Molecular FormulaC19H25N3O3
Molecular Weight343.43 g/mol
Exact Mass343.19
IUPAC Name2-[(2S)-1-[4-[(1S,2S)-2-hydroxycyclopentyl]piperazin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
SMILESC[C@H](Oc1ccccc1C#N)C(=O)N1CCN([C@H]2CCC[C@@H]2O)CC1
InChIInChI=1S/C19H25N3O3/c1-14(25-18-8-3-2-5-15(18)13-20)19(24)22-11-9-21(10-12-22)16-6-4-7-17(16)23/h2-3,5,8,14,16-17,23H,4,6-7,9-12H2,1H3/t14-,16-,17-/m0/s1
InChIKeyWEMJRADBZVCGOL-XIRDDKMYSA-N
XLogP1.38
TPSA76.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2S)-1-[4-[(1R,2S)-2-hydroxycyclopentyl]piperazin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
CID 95759342
2-[(2R)-1-(4-acetyl-1,4-diazepan-1-yl)-1-oxopropan-2-yl]oxybenzonitrile
CID 94069833
2-[1-[(3R)-3-hydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
CID 66291798
2-[1-[2-(2-cyanophenoxy)propanoyl]piperidin-4-yl]acetamide
CID 56797155
2-[(2S)-1-[4-[(2R)-2-hydroxybutyl]piperazin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
CID 95613625
(2S)-1-[(2S)-2-(2-cyanophenoxy)propanoyl]piperidine-2-carboxylic acid
CID 95766784
(2S)-1-[(2R)-2-(2-cyanophenoxy)propanoyl]piperidine-2-carboxylic acid
CID 95766785
2-[1-[2-(2-hydroxyethyl)piperidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
CID 110887926
2-[(2S)-1-[(3R)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
CID 96514374
2-[(2S)-1-[(3R)-3-imidazol-1-ylpiperidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
CID 95343524
2-[1-[3-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
CID 166269651
2-[(2S)-1-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
CID 97063057

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-[4-[(1S,2S)-2-hydroxycyclopentyl]piperazin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile?
The IUPAC name of 2-[(2S)-1-[4-[(1S,2S)-2-hydroxycyclopentyl]piperazin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile (CID 95759344) is 2-[(2S)-1-[4-[(1S,2S)-2-hydroxycyclopentyl]piperazin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile.
What is the SMILES notation for 2-[(2S)-1-[4-[(1S,2S)-2-hydroxycyclopentyl]piperazin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile?
The canonical SMILES for 2-[(2S)-1-[4-[(1S,2S)-2-hydroxycyclopentyl]piperazin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile is C[C@H](Oc1ccccc1C#N)C(=O)N1CCN([C@H]2CCC[C@@H]2O)CC1.
What is the InChIKey of 2-[(2S)-1-[4-[(1S,2S)-2-hydroxycyclopentyl]piperazin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile?
The InChIKey is WEMJRADBZVCGOL-XIRDDKMYSA-N. The full InChI is InChI=1S/C19H25N3O3/c1-14(25-18-8-3-2-5-15(18)13-20)19(24)22-11-9-21(10-12-22)16-6-4-7-17(16)23/h2-3,5,8,14,16-17,23H,4,6-7,9-12H2,1H3/t14-,16-,17-/m0/s1.
What are the key properties of 2-[(2S)-1-[4-[(1S,2S)-2-hydroxycyclopentyl]piperazin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile?
2-[(2S)-1-[4-[(1S,2S)-2-hydroxycyclopentyl]piperazin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile has a molecular weight of 343.43 g/mol, XLogP of 1.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-[4-[(1S,2S)-2-hydroxycyclopentyl]piperazin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile is sourced from PubChem (CID 95759344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).