1-[(4R)-4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone

C17H24N6O2 — CID 125002793

IUPAC1-[(4R)-4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone
SMILESCNc1cnc(C[C@@H]2CCCN(C(=O)Cc3nonc3C)CC2)cn1
InChIInChI=1S/C17H24N6O2/c1-12-15(22-25-21-12)9-17(24)23-6-3-4-13(5-7-23)8-14-10-20-16(18-2)11-19-14/h10-11,13H,3-9H2,1-2H3,(H,18,20)/t13-/m1/s1
InChIKeySMYVGTVRZMKFOK-CYBMUJFWSA-N
MW344.42 g/mol
LogP1.62
Rot. Bonds5

About 1-[(4R)-4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone

1-[(4R)-4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone (PubChem CID 125002793) has the molecular formula C17H24N6O2 and a molecular weight of 344.42 g/mol. Its IUPAC name is 1-[(4R)-4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone.

Molecular Properties

Compound Name1-[(4R)-4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone
PubChem CID125002793
Molecular FormulaC17H24N6O2
Molecular Weight344.42 g/mol
Exact Mass344.20
IUPAC Name1-[(4R)-4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone
SMILESCNc1cnc(C[C@@H]2CCCN(C(=O)Cc3nonc3C)CC2)cn1
InChIInChI=1S/C17H24N6O2/c1-12-15(22-25-21-12)9-17(24)23-6-3-4-13(5-7-23)8-14-10-20-16(18-2)11-19-14/h10-11,13H,3-9H2,1-2H3,(H,18,20)/t13-/m1/s1
InChIKeySMYVGTVRZMKFOK-CYBMUJFWSA-N
XLogP1.62
TPSA97.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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-thiophen-2-ylethanone
CID 125016444
(3,5-dimethyl-1,2-oxazol-4-yl)-[(4R)-4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]methanone
CID 124961524
2-(2-ethylimidazol-1-yl)-1-[(4S)-4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]ethanone
CID 124977233
[(4R)-4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]-(1-methylpyrazol-3-yl)methanone
CID 124978300
[(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
[4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]-(6-methyl-2-pyridinyl)methanone
CID 110112663
1-[3-[[3-(methylamino)pyrazin-2-yl]methyl]piperidin-1-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone
CID 110119236
[(4S)-4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]-(1-methylpyrrol-2-yl)methanone
CID 124952207
(3-methoxyphenyl)-[(4R)-4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]methanone
CID 124954356
(2-methoxy-3-pyridinyl)-[(4R)-4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]methanone
CID 124994351

Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone?
The IUPAC name of 1-[(4R)-4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone (CID 125002793) is 1-[(4R)-4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone.
What is the SMILES notation for 1-[(4R)-4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone?
The canonical SMILES for 1-[(4R)-4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone is CNc1cnc(C[C@@H]2CCCN(C(=O)Cc3nonc3C)CC2)cn1.
What is the InChIKey of 1-[(4R)-4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone?
The InChIKey is SMYVGTVRZMKFOK-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H24N6O2/c1-12-15(22-25-21-12)9-17(24)23-6-3-4-13(5-7-23)8-14-10-20-16(18-2)11-19-14/h10-11,13H,3-9H2,1-2H3,(H,18,20)/t13-/m1/s1.
What are the key properties of 1-[(4R)-4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone?
1-[(4R)-4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone has a molecular weight of 344.42 g/mol, XLogP of 1.62, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R)-4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone is sourced from PubChem (CID 125002793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).