2-[(2S)-1-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile

C21H21N5O2 — CID 97063057

IUPAC2-[(2S)-1-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
SMILESC[C@H](Oc1ccccc1C#N)C(=O)N1CCN(c2nc3ccccc3[nH]2)CC1
InChIInChI=1S/C21H21N5O2/c1-15(28-19-9-5-2-6-16(19)14-22)20(27)25-10-12-26(13-11-25)21-23-17-7-3-4-8-18(17)24-21/h2-9,15H,10-13H2,1H3,(H,23,24)/t15-/m0/s1
InChIKeySJAQWNZXOMSIIB-HNNXBMFYSA-N
MW375.43 g/mol
LogP2.55
Rot. Bonds4

About 2-[(2S)-1-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile

2-[(2S)-1-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile (PubChem CID 97063057) has the molecular formula C21H21N5O2 and a molecular weight of 375.43 g/mol. Its IUPAC name is 2-[(2S)-1-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile.

Molecular Properties

Compound Name2-[(2S)-1-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
PubChem CID97063057
Molecular FormulaC21H21N5O2
Molecular Weight375.43 g/mol
Exact Mass375.17
IUPAC Name2-[(2S)-1-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
SMILESC[C@H](Oc1ccccc1C#N)C(=O)N1CCN(c2nc3ccccc3[nH]2)CC1
InChIInChI=1S/C21H21N5O2/c1-15(28-19-9-5-2-6-16(19)14-22)20(27)25-10-12-26(13-11-25)21-23-17-7-3-4-8-18(17)24-21/h2-9,15H,10-13H2,1H3,(H,23,24)/t15-/m0/s1
InChIKeySJAQWNZXOMSIIB-HNNXBMFYSA-N
XLogP2.55
TPSA85.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2R)-1-(4-acetyl-1,4-diazepan-1-yl)-1-oxopropan-2-yl]oxybenzonitrile
CID 94069833
N-(1H-benzimidazol-2-yl)-2-(2-cyanophenoxy)propanamide
CID 46596655
1-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]ethanone
CID 110376496
2-[(2S)-1-[4-[(2R)-2-hydroxybutyl]piperazin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
CID 95613625
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-[(3R)-3-hydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
CID 66291798
(3R)-1-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-3-hydroxy-4-methylpentan-1-one
CID 97331869
2-[1-[2-(2-cyanophenoxy)propanoyl]piperidin-4-yl]acetamide
CID 56797155
[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-(2-iodophenyl)methanone
CID 133282698
1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-(2-chlorophenoxy)propan-1-one
CID 55576338
2-[4-[2-(2-chlorophenoxy)propanoyl]piperazin-1-yl]sulfonylbenzonitrile
CID 46587183

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile?
The IUPAC name of 2-[(2S)-1-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile (CID 97063057) is 2-[(2S)-1-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile.
What is the SMILES notation for 2-[(2S)-1-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile?
The canonical SMILES for 2-[(2S)-1-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile is C[C@H](Oc1ccccc1C#N)C(=O)N1CCN(c2nc3ccccc3[nH]2)CC1.
What is the InChIKey of 2-[(2S)-1-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile?
The InChIKey is SJAQWNZXOMSIIB-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H21N5O2/c1-15(28-19-9-5-2-6-16(19)14-22)20(27)25-10-12-26(13-11-25)21-23-17-7-3-4-8-18(17)24-21/h2-9,15H,10-13H2,1H3,(H,23,24)/t15-/m0/s1.
What are the key properties of 2-[(2S)-1-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile?
2-[(2S)-1-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile has a molecular weight of 375.43 g/mol, XLogP of 2.55, 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-(1H-benzimidazol-2-yl)piperazin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile is sourced from PubChem (CID 97063057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).