[(3S)-3-[[5-(1H-imidazol-2-yl)pyrazin-2-yl]methyl]piperidin-1-yl]-(1-methylpiperidin-4-yl)methanone

C20H28N6O — CID 125019766

IUPAC[(3S)-3-[[5-(1H-imidazol-2-yl)pyrazin-2-yl]methyl]piperidin-1-yl]-(1-methylpiperidin-4-yl)methanone
SMILESCN1CCC(C(=O)N2CCC[C@@H](Cc3cnc(-c4ncc[nH]4)cn3)C2)CC1
InChIInChI=1S/C20H28N6O/c1-25-9-4-16(5-10-25)20(27)26-8-2-3-15(14-26)11-17-12-24-18(13-23-17)19-21-6-7-22-19/h6-7,12-13,15-16H,2-5,8-11,14H2,1H3,(H,21,22)/t15-/m0/s1
InChIKeyXYFNEHBXLIFUKL-HNNXBMFYSA-N
MW368.49 g/mol
LogP1.99
Rot. Bonds4

About [(3S)-3-[[5-(1H-imidazol-2-yl)pyrazin-2-yl]methyl]piperidin-1-yl]-(1-methylpiperidin-4-yl)methanone

[(3S)-3-[[5-(1H-imidazol-2-yl)pyrazin-2-yl]methyl]piperidin-1-yl]-(1-methylpiperidin-4-yl)methanone (PubChem CID 125019766) has the molecular formula C20H28N6O and a molecular weight of 368.49 g/mol. Its IUPAC name is [(3S)-3-[[5-(1H-imidazol-2-yl)pyrazin-2-yl]methyl]piperidin-1-yl]-(1-methylpiperidin-4-yl)methanone.

Molecular Properties

Compound Name[(3S)-3-[[5-(1H-imidazol-2-yl)pyrazin-2-yl]methyl]piperidin-1-yl]-(1-methylpiperidin-4-yl)methanone
PubChem CID125019766
Molecular FormulaC20H28N6O
Molecular Weight368.49 g/mol
Exact Mass368.23
IUPAC Name[(3S)-3-[[5-(1H-imidazol-2-yl)pyrazin-2-yl]methyl]piperidin-1-yl]-(1-methylpiperidin-4-yl)methanone
SMILESCN1CCC(C(=O)N2CCC[C@@H](Cc3cnc(-c4ncc[nH]4)cn3)C2)CC1
InChIInChI=1S/C20H28N6O/c1-25-9-4-16(5-10-25)20(27)26-8-2-3-15(14-26)11-17-12-24-18(13-23-17)19-21-6-7-22-19/h6-7,12-13,15-16H,2-5,8-11,14H2,1H3,(H,21,22)/t15-/m0/s1
InChIKeyXYFNEHBXLIFUKL-HNNXBMFYSA-N
XLogP1.99
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.49
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3R)-3-[[5-(1H-imidazol-2-yl)pyrazin-2-yl]methyl]piperidin-1-yl]ethanone
CID 125002279
2-cyclohexyl-1-[(3S)-3-[[5-(1H-imidazol-2-yl)pyrazin-2-yl]methyl]piperidin-1-yl]ethanone
CID 125004635
1-[(3R)-3-[[5-(1H-imidazol-2-yl)pyrazin-2-yl]methyl]pyrrolidin-1-yl]ethanone
CID 124949279
[(3R)-3-[[5-(1H-imidazol-2-yl)pyrazin-2-yl]methyl]piperidin-1-yl]-(6-methyl-3-pyridinyl)methanone
CID 124986992
1-[(3R)-3-[[5-(1H-imidazol-2-yl)pyrazin-2-yl]methyl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one
CID 124951805
(3R)-3-[[5-(1H-imidazol-2-yl)pyrazin-2-yl]methyl]-N,N-dimethylpiperidine-1-sulfonamide
CID 124947593
2-cyclohexyl-1-[(3S)-3-[[6-(1H-imidazol-2-yl)pyrazin-2-yl]methyl]piperidin-1-yl]ethanone
CID 124973910
2-[[1-[(2-fluorophenyl)methyl]piperidin-3-yl]methyl]-5-(1H-imidazol-2-yl)pyrazine
CID 110109890
[5-[[(3S)-1-methylpiperidin-3-yl]methyl]pyrazin-2-yl]-pyrrolidin-1-ylmethanone
CID 95842690
3-[5-[(1-methylpiperidin-3-yl)methyl]pyrazin-2-yl]benzoic acid
CID 110120249
azocan-1-yl-[5-[[(3R)-1-methylpiperidin-3-yl]methyl]pyrazin-2-yl]methanone
CID 95829493
2-methoxy-1-[(3S)-3-[[5-(1H-pyrazol-5-yl)pyrazin-2-yl]methyl]piperidin-1-yl]ethanone
CID 124973600

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[[5-(1H-imidazol-2-yl)pyrazin-2-yl]methyl]piperidin-1-yl]-(1-methylpiperidin-4-yl)methanone?
The IUPAC name of [(3S)-3-[[5-(1H-imidazol-2-yl)pyrazin-2-yl]methyl]piperidin-1-yl]-(1-methylpiperidin-4-yl)methanone (CID 125019766) is [(3S)-3-[[5-(1H-imidazol-2-yl)pyrazin-2-yl]methyl]piperidin-1-yl]-(1-methylpiperidin-4-yl)methanone.
What is the SMILES notation for [(3S)-3-[[5-(1H-imidazol-2-yl)pyrazin-2-yl]methyl]piperidin-1-yl]-(1-methylpiperidin-4-yl)methanone?
The canonical SMILES for [(3S)-3-[[5-(1H-imidazol-2-yl)pyrazin-2-yl]methyl]piperidin-1-yl]-(1-methylpiperidin-4-yl)methanone is CN1CCC(C(=O)N2CCC[C@@H](Cc3cnc(-c4ncc[nH]4)cn3)C2)CC1.
What is the InChIKey of [(3S)-3-[[5-(1H-imidazol-2-yl)pyrazin-2-yl]methyl]piperidin-1-yl]-(1-methylpiperidin-4-yl)methanone?
The InChIKey is XYFNEHBXLIFUKL-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H28N6O/c1-25-9-4-16(5-10-25)20(27)26-8-2-3-15(14-26)11-17-12-24-18(13-23-17)19-21-6-7-22-19/h6-7,12-13,15-16H,2-5,8-11,14H2,1H3,(H,21,22)/t15-/m0/s1.
What are the key properties of [(3S)-3-[[5-(1H-imidazol-2-yl)pyrazin-2-yl]methyl]piperidin-1-yl]-(1-methylpiperidin-4-yl)methanone?
[(3S)-3-[[5-(1H-imidazol-2-yl)pyrazin-2-yl]methyl]piperidin-1-yl]-(1-methylpiperidin-4-yl)methanone has a molecular weight of 368.49 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[[5-(1H-imidazol-2-yl)pyrazin-2-yl]methyl]piperidin-1-yl]-(1-methylpiperidin-4-yl)methanone is sourced from PubChem (CID 125019766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).