[(3S)-3-[6-(2-ethylimidazol-1-yl)pyrazin-2-yl]piperidin-1-yl]-phenylmethanone

C21H23N5O — CID 95815602

IUPAC[(3S)-3-[6-(2-ethylimidazol-1-yl)pyrazin-2-yl]piperidin-1-yl]-phenylmethanone
SMILESCCc1nccn1-c1cncc([C@H]2CCCN(C(=O)c3ccccc3)C2)n1
InChIInChI=1S/C21H23N5O/c1-2-19-23-10-12-26(19)20-14-22-13-18(24-20)17-9-6-11-25(15-17)21(27)16-7-4-3-5-8-16/h3-5,7-8,10,12-14,17H,2,6,9,11,15H2,1H3/t17-/m0/s1
InChIKeyIGTMPSCBAFIMNM-KRWDZBQOSA-N
MW361.45 g/mol
LogP3.24
Rot. Bonds4

About [(3S)-3-[6-(2-ethylimidazol-1-yl)pyrazin-2-yl]piperidin-1-yl]-phenylmethanone

[(3S)-3-[6-(2-ethylimidazol-1-yl)pyrazin-2-yl]piperidin-1-yl]-phenylmethanone (PubChem CID 95815602) has the molecular formula C21H23N5O and a molecular weight of 361.45 g/mol. Its IUPAC name is [(3S)-3-[6-(2-ethylimidazol-1-yl)pyrazin-2-yl]piperidin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[(3S)-3-[6-(2-ethylimidazol-1-yl)pyrazin-2-yl]piperidin-1-yl]-phenylmethanone
PubChem CID95815602
Molecular FormulaC21H23N5O
Molecular Weight361.45 g/mol
Exact Mass361.19
IUPAC Name[(3S)-3-[6-(2-ethylimidazol-1-yl)pyrazin-2-yl]piperidin-1-yl]-phenylmethanone
SMILESCCc1nccn1-c1cncc([C@H]2CCCN(C(=O)c3ccccc3)C2)n1
InChIInChI=1S/C21H23N5O/c1-2-19-23-10-12-26(19)20-14-22-13-18(24-20)17-9-6-11-25(15-17)21(27)16-7-4-3-5-8-16/h3-5,7-8,10,12-14,17H,2,6,9,11,15H2,1H3/t17-/m0/s1
InChIKeyIGTMPSCBAFIMNM-KRWDZBQOSA-N
XLogP3.24
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(3R)-3-[6-(2-ethylimidazol-1-yl)-2-pyridinyl]piperidin-1-yl]-phenylmethanone
CID 95838783
[4-[6-(2-ethylimidazol-1-yl)pyrazin-2-yl]piperidin-1-yl]-pyridin-4-ylmethanone
CID 95815613
[(3R)-3-[6-(2-ethylimidazol-1-yl)-2-pyridinyl]piperidin-1-yl]-(4-fluorophenyl)methanone
CID 95838774
[(2S)-2-[6-(2-ethylimidazol-1-yl)pyrazin-2-yl]pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 95838332
2-(2-ethylimidazol-1-yl)-6-[(3R)-1-(2-methylpyrimidin-4-yl)piperidin-3-yl]pyrazine
CID 95815880
2-(2-ethylimidazol-1-yl)-6-[(3S)-1-(2-methylpyrimidin-4-yl)piperidin-3-yl]pyrazine
CID 95815881
[3-[6-(1-methylimidazol-2-yl)pyrazin-2-yl]piperidin-1-yl]-phenylmethanone
CID 110099957
cyclopentyl-[4-[6-(2-ethylimidazol-1-yl)pyrazin-2-yl]piperidin-1-yl]methanone
CID 95815658
1-[(2S)-2-[6-(2-ethylimidazol-1-yl)pyrazin-2-yl]pyrrolidin-1-yl]-2-phenylethanone
CID 95838357
[(3R)-3-[6-(2-ethylimidazol-1-yl)-2-pyridinyl]piperidin-1-yl]-(1H-pyrazol-5-yl)methanone
CID 95838924
2-(1-benzylpyrrolidin-2-yl)-6-(2-ethylimidazol-1-yl)pyrazine
CID 110267837
2-(2-ethylimidazol-1-yl)-6-[(3R)-1-[(4-fluorophenyl)methyl]piperidin-3-yl]pyrazine
CID 95815716

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[6-(2-ethylimidazol-1-yl)pyrazin-2-yl]piperidin-1-yl]-phenylmethanone?
The IUPAC name of [(3S)-3-[6-(2-ethylimidazol-1-yl)pyrazin-2-yl]piperidin-1-yl]-phenylmethanone (CID 95815602) is [(3S)-3-[6-(2-ethylimidazol-1-yl)pyrazin-2-yl]piperidin-1-yl]-phenylmethanone.
What is the SMILES notation for [(3S)-3-[6-(2-ethylimidazol-1-yl)pyrazin-2-yl]piperidin-1-yl]-phenylmethanone?
The canonical SMILES for [(3S)-3-[6-(2-ethylimidazol-1-yl)pyrazin-2-yl]piperidin-1-yl]-phenylmethanone is CCc1nccn1-c1cncc([C@H]2CCCN(C(=O)c3ccccc3)C2)n1.
What is the InChIKey of [(3S)-3-[6-(2-ethylimidazol-1-yl)pyrazin-2-yl]piperidin-1-yl]-phenylmethanone?
The InChIKey is IGTMPSCBAFIMNM-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H23N5O/c1-2-19-23-10-12-26(19)20-14-22-13-18(24-20)17-9-6-11-25(15-17)21(27)16-7-4-3-5-8-16/h3-5,7-8,10,12-14,17H,2,6,9,11,15H2,1H3/t17-/m0/s1.
What are the key properties of [(3S)-3-[6-(2-ethylimidazol-1-yl)pyrazin-2-yl]piperidin-1-yl]-phenylmethanone?
[(3S)-3-[6-(2-ethylimidazol-1-yl)pyrazin-2-yl]piperidin-1-yl]-phenylmethanone has a molecular weight of 361.45 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[6-(2-ethylimidazol-1-yl)pyrazin-2-yl]piperidin-1-yl]-phenylmethanone is sourced from PubChem (CID 95815602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).