1-[(4S)-4-[[5-(dimethylamino)pyrazin-2-yl]methyl]azepan-1-yl]-2-imidazol-1-ylethanone

C18H26N6O — CID 124949477

IUPAC1-[(4S)-4-[[5-(dimethylamino)pyrazin-2-yl]methyl]azepan-1-yl]-2-imidazol-1-ylethanone
SMILESCN(C)c1cnc(C[C@H]2CCCN(C(=O)Cn3ccnc3)CC2)cn1
InChIInChI=1S/C18H26N6O/c1-22(2)17-12-20-16(11-21-17)10-15-4-3-7-24(8-5-15)18(25)13-23-9-6-19-14-23/h6,9,11-12,14-15H,3-5,7-8,10,13H2,1-2H3/t15-/m0/s1
InChIKeyCUKFCPFIQOHSHR-HNNXBMFYSA-N
MW342.45 g/mol
LogP1.61
Rot. Bonds5

About 1-[(4S)-4-[[5-(dimethylamino)pyrazin-2-yl]methyl]azepan-1-yl]-2-imidazol-1-ylethanone

1-[(4S)-4-[[5-(dimethylamino)pyrazin-2-yl]methyl]azepan-1-yl]-2-imidazol-1-ylethanone (PubChem CID 124949477) has the molecular formula C18H26N6O and a molecular weight of 342.45 g/mol. Its IUPAC name is 1-[(4S)-4-[[5-(dimethylamino)pyrazin-2-yl]methyl]azepan-1-yl]-2-imidazol-1-ylethanone.

Molecular Properties

Compound Name1-[(4S)-4-[[5-(dimethylamino)pyrazin-2-yl]methyl]azepan-1-yl]-2-imidazol-1-ylethanone
PubChem CID124949477
Molecular FormulaC18H26N6O
Molecular Weight342.45 g/mol
Exact Mass342.22
IUPAC Name1-[(4S)-4-[[5-(dimethylamino)pyrazin-2-yl]methyl]azepan-1-yl]-2-imidazol-1-ylethanone
SMILESCN(C)c1cnc(C[C@H]2CCCN(C(=O)Cn3ccnc3)CC2)cn1
InChIInChI=1S/C18H26N6O/c1-22(2)17-12-20-16(11-21-17)10-15-4-3-7-24(8-5-15)18(25)13-23-9-6-19-14-23/h6,9,11-12,14-15H,3-5,7-8,10,13H2,1-2H3/t15-/m0/s1
InChIKeyCUKFCPFIQOHSHR-HNNXBMFYSA-N
XLogP1.61
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.45
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[(4S)-4-[[5-(dimethylamino)pyrazin-2-yl]methyl]azepan-1-yl]-2-imidazol-1-ylethanone with MolForge

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Related Compounds

[4-[[5-(dimethylamino)pyrazin-2-yl]methyl]azepan-1-yl]-pyrazin-2-ylmethanone
CID 110112744
[(4R)-4-[[5-(dimethylamino)pyrazin-2-yl]methyl]azepan-1-yl]-pyridazin-4-ylmethanone
CID 124988881
1-(4-benzylpiperidin-1-yl)-2-imidazol-1-ylethanone
CID 110855809
[(4S)-4-[[5-(dimethylamino)pyrazin-2-yl]methyl]azepan-1-yl]-(1,3-thiazol-4-yl)methanone
CID 124939718
[(4S)-4-[[5-(dimethylamino)pyrazin-2-yl]methyl]azepan-1-yl]-thiophen-2-ylmethanone
CID 124943319
[4-[[5-(dimethylamino)pyrazin-2-yl]methyl]azepan-1-yl]-(2-methyl-1,3-oxazol-4-yl)methanone
CID 110119168
2-(2-ethylimidazol-1-yl)-1-[(4S)-4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]ethanone
CID 124977233
5-[[1-(2-imidazol-1-ylacetyl)piperidin-4-yl]methyl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
CID 56710639
2-imidazol-1-yl-1-[(3R)-3-[1-(pyridin-2-ylmethyl)imidazol-2-yl]piperidin-1-yl]ethanone
CID 97142143
2-imidazol-1-yl-1-[(3R)-3-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]ethanone
CID 124983601
1-(3-ethenylpiperidin-1-yl)-2-imidazol-1-ylethanone
CID 144507524
1-(4-ethylpiperazin-1-yl)-2-imidazol-1-ylethanone
CID 110849987

Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-4-[[5-(dimethylamino)pyrazin-2-yl]methyl]azepan-1-yl]-2-imidazol-1-ylethanone?
The IUPAC name of 1-[(4S)-4-[[5-(dimethylamino)pyrazin-2-yl]methyl]azepan-1-yl]-2-imidazol-1-ylethanone (CID 124949477) is 1-[(4S)-4-[[5-(dimethylamino)pyrazin-2-yl]methyl]azepan-1-yl]-2-imidazol-1-ylethanone.
What is the SMILES notation for 1-[(4S)-4-[[5-(dimethylamino)pyrazin-2-yl]methyl]azepan-1-yl]-2-imidazol-1-ylethanone?
The canonical SMILES for 1-[(4S)-4-[[5-(dimethylamino)pyrazin-2-yl]methyl]azepan-1-yl]-2-imidazol-1-ylethanone is CN(C)c1cnc(C[C@H]2CCCN(C(=O)Cn3ccnc3)CC2)cn1.
What is the InChIKey of 1-[(4S)-4-[[5-(dimethylamino)pyrazin-2-yl]methyl]azepan-1-yl]-2-imidazol-1-ylethanone?
The InChIKey is CUKFCPFIQOHSHR-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H26N6O/c1-22(2)17-12-20-16(11-21-17)10-15-4-3-7-24(8-5-15)18(25)13-23-9-6-19-14-23/h6,9,11-12,14-15H,3-5,7-8,10,13H2,1-2H3/t15-/m0/s1.
What are the key properties of 1-[(4S)-4-[[5-(dimethylamino)pyrazin-2-yl]methyl]azepan-1-yl]-2-imidazol-1-ylethanone?
1-[(4S)-4-[[5-(dimethylamino)pyrazin-2-yl]methyl]azepan-1-yl]-2-imidazol-1-ylethanone has a molecular weight of 342.45 g/mol, XLogP of 1.61, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-4-[[5-(dimethylamino)pyrazin-2-yl]methyl]azepan-1-yl]-2-imidazol-1-ylethanone is sourced from PubChem (CID 124949477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).