2-(2-ethylimidazol-1-yl)-1-[(4S)-4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]ethanone

C19H28N6O — CID 124977233

IUPAC2-(2-ethylimidazol-1-yl)-1-[(4S)-4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]ethanone
SMILESCCc1nccn1CC(=O)N1CCC[C@H](Cc2cnc(NC)cn2)CC1
InChIInChI=1S/C19H28N6O/c1-3-18-21-7-10-25(18)14-19(26)24-8-4-5-15(6-9-24)11-16-12-23-17(20-2)13-22-16/h7,10,12-13,15H,3-6,8-9,11,14H2,1-2H3,(H,20,23)/t15-/m0/s1
InChIKeyLKVWCSAJGCOPMN-HNNXBMFYSA-N
MW356.47 g/mol
LogP2.15
Rot. Bonds6

About 2-(2-ethylimidazol-1-yl)-1-[(4S)-4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]ethanone

2-(2-ethylimidazol-1-yl)-1-[(4S)-4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]ethanone (PubChem CID 124977233) has the molecular formula C19H28N6O and a molecular weight of 356.47 g/mol. Its IUPAC name is 2-(2-ethylimidazol-1-yl)-1-[(4S)-4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-ethylimidazol-1-yl)-1-[(4S)-4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]ethanone
PubChem CID124977233
Molecular FormulaC19H28N6O
Molecular Weight356.47 g/mol
Exact Mass356.23
IUPAC Name2-(2-ethylimidazol-1-yl)-1-[(4S)-4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]ethanone
SMILESCCc1nccn1CC(=O)N1CCC[C@H](Cc2cnc(NC)cn2)CC1
InChIInChI=1S/C19H28N6O/c1-3-18-21-7-10-25(18)14-19(26)24-8-4-5-15(6-9-24)11-16-12-23-17(20-2)13-22-16/h7,10,12-13,15H,3-6,8-9,11,14H2,1-2H3,(H,20,23)/t15-/m0/s1
InChIKeyLKVWCSAJGCOPMN-HNNXBMFYSA-N
XLogP2.15
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(4S)-4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone
CID 125002794
1-[(4R)-4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone
CID 125002793
[(4R)-4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]-(1-methylpyrazol-3-yl)methanone
CID 124978300
1-[(4R)-4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]-2-thiophen-2-ylethanone
CID 125016444
[(4S)-4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]-(1-methylpyrrol-2-yl)methanone
CID 124952207
[(4R)-4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]-(3-methyl-2-pyridinyl)methanone
CID 125012331
[(4S)-4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]-(3-methyl-2-pyridinyl)methanone
CID 125012330
2-(2-ethylimidazol-1-yl)-1-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl]ethanone
CID 91834957
(3,5-dimethyl-1,2-oxazol-4-yl)-[(4R)-4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]methanone
CID 124961524
[4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]-(6-methyl-2-pyridinyl)methanone
CID 110112663
(2-methoxy-3-pyridinyl)-[(4R)-4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]methanone
CID 124994351
N-methyl-5-[[(4S)-1-[(1-propan-2-ylimidazol-2-yl)methyl]azepan-4-yl]methyl]pyrazin-2-amine
CID 124944029

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylimidazol-1-yl)-1-[(4S)-4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]ethanone?
The IUPAC name of 2-(2-ethylimidazol-1-yl)-1-[(4S)-4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]ethanone (CID 124977233) is 2-(2-ethylimidazol-1-yl)-1-[(4S)-4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]ethanone.
What is the SMILES notation for 2-(2-ethylimidazol-1-yl)-1-[(4S)-4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]ethanone?
The canonical SMILES for 2-(2-ethylimidazol-1-yl)-1-[(4S)-4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]ethanone is CCc1nccn1CC(=O)N1CCC[C@H](Cc2cnc(NC)cn2)CC1.
What is the InChIKey of 2-(2-ethylimidazol-1-yl)-1-[(4S)-4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]ethanone?
The InChIKey is LKVWCSAJGCOPMN-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H28N6O/c1-3-18-21-7-10-25(18)14-19(26)24-8-4-5-15(6-9-24)11-16-12-23-17(20-2)13-22-16/h7,10,12-13,15H,3-6,8-9,11,14H2,1-2H3,(H,20,23)/t15-/m0/s1.
What are the key properties of 2-(2-ethylimidazol-1-yl)-1-[(4S)-4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]ethanone?
2-(2-ethylimidazol-1-yl)-1-[(4S)-4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]ethanone has a molecular weight of 356.47 g/mol, XLogP of 2.15, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylimidazol-1-yl)-1-[(4S)-4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]ethanone is sourced from PubChem (CID 124977233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).