4-[(3S)-3-(1H-imidazol-2-yl)-4-methylpiperazine-1-carbonyl]-3-methylbenzonitrile

C17H19N5O — CID 129331848

IUPAC4-[(3S)-3-(1H-imidazol-2-yl)-4-methylpiperazine-1-carbonyl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1C(=O)N1CCN(C)[C@H](c2ncc[nH]2)C1
InChIInChI=1S/C17H19N5O/c1-12-9-13(10-18)3-4-14(12)17(23)22-8-7-21(2)15(11-22)16-19-5-6-20-16/h3-6,9,15H,7-8,11H2,1-2H3,(H,19,20)/t15-/m0/s1
InChIKeyJZQGCFCYGBRLBR-HNNXBMFYSA-N
MW309.37 g/mol
LogP1.72
Rot. Bonds2

About 4-[(3S)-3-(1H-imidazol-2-yl)-4-methylpiperazine-1-carbonyl]-3-methylbenzonitrile

4-[(3S)-3-(1H-imidazol-2-yl)-4-methylpiperazine-1-carbonyl]-3-methylbenzonitrile (PubChem CID 129331848) has the molecular formula C17H19N5O and a molecular weight of 309.37 g/mol. Its IUPAC name is 4-[(3S)-3-(1H-imidazol-2-yl)-4-methylpiperazine-1-carbonyl]-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[(3S)-3-(1H-imidazol-2-yl)-4-methylpiperazine-1-carbonyl]-3-methylbenzonitrile
PubChem CID129331848
Molecular FormulaC17H19N5O
Molecular Weight309.37 g/mol
Exact Mass309.16
IUPAC Name4-[(3S)-3-(1H-imidazol-2-yl)-4-methylpiperazine-1-carbonyl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1C(=O)N1CCN(C)[C@H](c2ncc[nH]2)C1
InChIInChI=1S/C17H19N5O/c1-12-9-13(10-18)3-4-14(12)17(23)22-8-7-21(2)15(11-22)16-19-5-6-20-16/h3-6,9,15H,7-8,11H2,1-2H3,(H,19,20)/t15-/m0/s1
InChIKeyJZQGCFCYGBRLBR-HNNXBMFYSA-N
XLogP1.72
TPSA76.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(3S)-3-(1H-imidazol-2-yl)-4-methylpiperazin-1-yl]-(2-methylphenyl)methanone
CID 129332731
3-methyl-4-[(3R)-4-methyl-3-(1-methylimidazol-2-yl)piperazine-1-carbonyl]benzonitrile
CID 129475849
[3-(1H-imidazol-2-yl)-4-methylpiperazin-1-yl]-(3-methyl-2-pyridinyl)methanone
CID 128993003
[(3R)-3-(1H-imidazol-2-yl)-4-methylpiperazin-1-yl]-(3-methyl-1,2-thiazol-4-yl)methanone
CID 129337065
[(3S)-3-(1H-imidazol-2-yl)-4-methylpiperazin-1-yl]-pyridin-2-ylmethanone
CID 129329822
[(3S)-3-(1H-imidazol-2-yl)-4-methylpiperazin-1-yl]-(3-methoxyphenyl)methanone
CID 129341861
(5-ethyl-3-methylfuran-2-yl)-[(3S)-3-(1H-imidazol-2-yl)-4-methylpiperazin-1-yl]methanone
CID 129335318
1-benzofuran-3-yl-[(3R)-3-(1H-imidazol-2-yl)-4-methylpiperazin-1-yl]methanone
CID 129329066
[(3S)-3-(1H-imidazol-2-yl)-4-methylpiperazin-1-yl]-thiophen-3-ylmethanone
CID 129337486
(4-chloro-1-methylpyrrol-2-yl)-[(3S)-3-(1H-imidazol-2-yl)-4-methylpiperazin-1-yl]methanone
CID 129337888
[(3S)-3-(1H-imidazol-2-yl)-4-methylpiperazin-1-yl]-(1H-indazol-3-yl)methanone
CID 129328621
(2S)-2-hydroxy-1-[3-(1H-imidazol-2-yl)-4-methylpiperazin-1-yl]-2-phenylethanone
CID 128987740

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-(1H-imidazol-2-yl)-4-methylpiperazine-1-carbonyl]-3-methylbenzonitrile?
The IUPAC name of 4-[(3S)-3-(1H-imidazol-2-yl)-4-methylpiperazine-1-carbonyl]-3-methylbenzonitrile (CID 129331848) is 4-[(3S)-3-(1H-imidazol-2-yl)-4-methylpiperazine-1-carbonyl]-3-methylbenzonitrile.
What is the SMILES notation for 4-[(3S)-3-(1H-imidazol-2-yl)-4-methylpiperazine-1-carbonyl]-3-methylbenzonitrile?
The canonical SMILES for 4-[(3S)-3-(1H-imidazol-2-yl)-4-methylpiperazine-1-carbonyl]-3-methylbenzonitrile is Cc1cc(C#N)ccc1C(=O)N1CCN(C)[C@H](c2ncc[nH]2)C1.
What is the InChIKey of 4-[(3S)-3-(1H-imidazol-2-yl)-4-methylpiperazine-1-carbonyl]-3-methylbenzonitrile?
The InChIKey is JZQGCFCYGBRLBR-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H19N5O/c1-12-9-13(10-18)3-4-14(12)17(23)22-8-7-21(2)15(11-22)16-19-5-6-20-16/h3-6,9,15H,7-8,11H2,1-2H3,(H,19,20)/t15-/m0/s1.
What are the key properties of 4-[(3S)-3-(1H-imidazol-2-yl)-4-methylpiperazine-1-carbonyl]-3-methylbenzonitrile?
4-[(3S)-3-(1H-imidazol-2-yl)-4-methylpiperazine-1-carbonyl]-3-methylbenzonitrile has a molecular weight of 309.37 g/mol, XLogP of 1.72, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-(1H-imidazol-2-yl)-4-methylpiperazine-1-carbonyl]-3-methylbenzonitrile is sourced from PubChem (CID 129331848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).