[(3S)-3-[6-(2,3-dimethylimidazol-4-yl)pyrazin-2-yl]piperidin-1-yl]-phenylmethanone

C21H23N5O — CID 124976879

IUPAC[(3S)-3-[6-(2,3-dimethylimidazol-4-yl)pyrazin-2-yl]piperidin-1-yl]-phenylmethanone
SMILESCc1ncc(-c2cncc([C@H]3CCCN(C(=O)c4ccccc4)C3)n2)n1C
InChIInChI=1S/C21H23N5O/c1-15-23-13-20(25(15)2)19-12-22-11-18(24-19)17-9-6-10-26(14-17)21(27)16-7-4-3-5-8-16/h3-5,7-8,11-13,17H,6,9-10,14H2,1-2H3/t17-/m0/s1
InChIKeyLIOLZFFTNKIJKD-KRWDZBQOSA-N
MW361.45 g/mol
LogP3.21
Rot. Bonds3

About [(3S)-3-[6-(2,3-dimethylimidazol-4-yl)pyrazin-2-yl]piperidin-1-yl]-phenylmethanone

[(3S)-3-[6-(2,3-dimethylimidazol-4-yl)pyrazin-2-yl]piperidin-1-yl]-phenylmethanone (PubChem CID 124976879) has the molecular formula C21H23N5O and a molecular weight of 361.45 g/mol. Its IUPAC name is [(3S)-3-[6-(2,3-dimethylimidazol-4-yl)pyrazin-2-yl]piperidin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[(3S)-3-[6-(2,3-dimethylimidazol-4-yl)pyrazin-2-yl]piperidin-1-yl]-phenylmethanone
PubChem CID124976879
Molecular FormulaC21H23N5O
Molecular Weight361.45 g/mol
Exact Mass361.19
IUPAC Name[(3S)-3-[6-(2,3-dimethylimidazol-4-yl)pyrazin-2-yl]piperidin-1-yl]-phenylmethanone
SMILESCc1ncc(-c2cncc([C@H]3CCCN(C(=O)c4ccccc4)C3)n2)n1C
InChIInChI=1S/C21H23N5O/c1-15-23-13-20(25(15)2)19-12-22-11-18(24-19)17-9-6-10-26(14-17)21(27)16-7-4-3-5-8-16/h3-5,7-8,11-13,17H,6,9-10,14H2,1-2H3/t17-/m0/s1
InChIKeyLIOLZFFTNKIJKD-KRWDZBQOSA-N
XLogP3.21
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(3R)-3-[6-(2,3-dimethylimidazol-4-yl)pyrazin-2-yl]piperidin-1-yl]-(3-fluorophenyl)methanone
CID 125021197
[3-[6-(2,3-dimethylimidazol-4-yl)pyrazin-2-yl]piperidin-1-yl]-pyridin-2-ylmethanone
CID 110095314
[3-[6-(1-methylimidazol-2-yl)pyrazin-2-yl]piperidin-1-yl]-phenylmethanone
CID 110099957
1-[3-[6-(2,3-dimethylimidazol-4-yl)-2-pyridinyl]piperidin-1-yl]ethanone
CID 110130884
[4-[[6-(2,3-dimethylimidazol-4-yl)pyrazin-2-yl]methyl]piperidin-1-yl]-phenylmethanone
CID 110100536
[(3R)-3-[6-(1H-imidazol-2-yl)pyrazin-2-yl]piperidin-1-yl]-phenylmethanone
CID 125023182
2-(2,3-dimethylimidazol-4-yl)-6-[(3R)-1-propan-2-ylpiperidin-3-yl]pyrazine
CID 125005520
[(3S)-3-[[6-(2,3-dimethylimidazol-4-yl)pyrazin-2-yl]methyl]piperidin-1-yl]-(3-fluorophenyl)methanone
CID 125006454
[(3S)-3-[[6-(2,3-dimethylimidazol-4-yl)pyrazin-2-yl]methyl]piperidin-1-yl]-(6-methyl-3-pyridinyl)methanone
CID 124980349
[(3S)-3-[6-[(4,6-dimethylpyrimidin-2-yl)amino]pyrazin-2-yl]piperidin-1-yl]-phenylmethanone
CID 95814604
[(3S)-3-[6-[(6-methyl-2-pyridinyl)amino]pyrazin-2-yl]piperidin-1-yl]-phenylmethanone
CID 95814602
[(3S)-3-[6-(2-ethylimidazol-1-yl)pyrazin-2-yl]piperidin-1-yl]-phenylmethanone
CID 95815602

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[6-(2,3-dimethylimidazol-4-yl)pyrazin-2-yl]piperidin-1-yl]-phenylmethanone?
The IUPAC name of [(3S)-3-[6-(2,3-dimethylimidazol-4-yl)pyrazin-2-yl]piperidin-1-yl]-phenylmethanone (CID 124976879) is [(3S)-3-[6-(2,3-dimethylimidazol-4-yl)pyrazin-2-yl]piperidin-1-yl]-phenylmethanone.
What is the SMILES notation for [(3S)-3-[6-(2,3-dimethylimidazol-4-yl)pyrazin-2-yl]piperidin-1-yl]-phenylmethanone?
The canonical SMILES for [(3S)-3-[6-(2,3-dimethylimidazol-4-yl)pyrazin-2-yl]piperidin-1-yl]-phenylmethanone is Cc1ncc(-c2cncc([C@H]3CCCN(C(=O)c4ccccc4)C3)n2)n1C.
What is the InChIKey of [(3S)-3-[6-(2,3-dimethylimidazol-4-yl)pyrazin-2-yl]piperidin-1-yl]-phenylmethanone?
The InChIKey is LIOLZFFTNKIJKD-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H23N5O/c1-15-23-13-20(25(15)2)19-12-22-11-18(24-19)17-9-6-10-26(14-17)21(27)16-7-4-3-5-8-16/h3-5,7-8,11-13,17H,6,9-10,14H2,1-2H3/t17-/m0/s1.
What are the key properties of [(3S)-3-[6-(2,3-dimethylimidazol-4-yl)pyrazin-2-yl]piperidin-1-yl]-phenylmethanone?
[(3S)-3-[6-(2,3-dimethylimidazol-4-yl)pyrazin-2-yl]piperidin-1-yl]-phenylmethanone has a molecular weight of 361.45 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[6-(2,3-dimethylimidazol-4-yl)pyrazin-2-yl]piperidin-1-yl]-phenylmethanone is sourced from PubChem (CID 124976879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).