1-[(3S)-3-[3-(2-methylimidazol-1-yl)pyrazin-2-yl]piperidin-1-yl]-3-phenylpropan-1-one

C22H25N5O — CID 95810928

IUPAC1-[(3S)-3-[3-(2-methylimidazol-1-yl)pyrazin-2-yl]piperidin-1-yl]-3-phenylpropan-1-one
SMILESCc1nccn1-c1nccnc1[C@H]1CCCN(C(=O)CCc2ccccc2)C1
InChIInChI=1S/C22H25N5O/c1-17-23-13-15-27(17)22-21(24-11-12-25-22)19-8-5-14-26(16-19)20(28)10-9-18-6-3-2-4-7-18/h2-4,6-7,11-13,15,19H,5,8-10,14,16H2,1H3/t19-/m0/s1
InChIKeyGTEXLKLBKZJRGJ-IBGZPJMESA-N
MW375.48 g/mol
LogP3.31
Rot. Bonds5

About 1-[(3S)-3-[3-(2-methylimidazol-1-yl)pyrazin-2-yl]piperidin-1-yl]-3-phenylpropan-1-one

1-[(3S)-3-[3-(2-methylimidazol-1-yl)pyrazin-2-yl]piperidin-1-yl]-3-phenylpropan-1-one (PubChem CID 95810928) has the molecular formula C22H25N5O and a molecular weight of 375.48 g/mol. Its IUPAC name is 1-[(3S)-3-[3-(2-methylimidazol-1-yl)pyrazin-2-yl]piperidin-1-yl]-3-phenylpropan-1-one.

Molecular Properties

Compound Name1-[(3S)-3-[3-(2-methylimidazol-1-yl)pyrazin-2-yl]piperidin-1-yl]-3-phenylpropan-1-one
PubChem CID95810928
Molecular FormulaC22H25N5O
Molecular Weight375.48 g/mol
Exact Mass375.21
IUPAC Name1-[(3S)-3-[3-(2-methylimidazol-1-yl)pyrazin-2-yl]piperidin-1-yl]-3-phenylpropan-1-one
SMILESCc1nccn1-c1nccnc1[C@H]1CCCN(C(=O)CCc2ccccc2)C1
InChIInChI=1S/C22H25N5O/c1-17-23-13-15-27(17)22-21(24-11-12-25-22)19-8-5-14-26(16-19)20(28)10-9-18-6-3-2-4-7-18/h2-4,6-7,11-13,15,19H,5,8-10,14,16H2,1H3/t19-/m0/s1
InChIKeyGTEXLKLBKZJRGJ-IBGZPJMESA-N
XLogP3.31
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.48
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-phenyl-1-[(3R)-3-[3-(2-propan-2-ylimidazol-1-yl)pyrazin-2-yl]piperidin-1-yl]propan-1-one
CID 95810931
[(3R)-3-[3-(2-methylimidazol-1-yl)pyrazin-2-yl]piperidin-1-yl]-phenylmethanone
CID 95810867
2-(2-methylimidazol-1-yl)-3-[1-(3-phenylpropyl)piperidin-3-yl]pyrazine
CID 110250098
1-[(3S)-3-[3-(2-methoxyphenyl)pyrazin-2-yl]piperidin-1-yl]-3-phenylpropan-1-one
CID 95818890
3-phenyl-1-[(3S)-3-[6-(2-propan-2-ylimidazol-1-yl)-2-pyridinyl]piperidin-1-yl]propan-1-one
CID 95838883
1-[(3R)-3-[3-(2-ethylimidazol-1-yl)pyrazin-2-yl]piperidin-1-yl]-2-pyridin-3-ylethanone
CID 95810979
1-[3-[3-(2-methoxyphenyl)pyrazin-2-yl]piperidin-1-yl]-4-phenylbutan-1-one
CID 110255191
1-[(3S)-3-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]-3-phenylpropan-1-one
CID 95844950
3-phenyl-1-(3-phenylazepan-1-yl)propan-1-one
CID 90608490
1-[3-(1-ethylimidazol-2-yl)piperidin-1-yl]-5-phenylpentan-1-one
CID 70721040
3-(4-fluorophenyl)-1-[(3S)-3-[3-(2-fluorophenyl)pyrazin-2-yl]piperidin-1-yl]propan-1-one
CID 95819416
1-[(3S)-3-(1-benzylimidazol-2-yl)piperidin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 96574284

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[3-(2-methylimidazol-1-yl)pyrazin-2-yl]piperidin-1-yl]-3-phenylpropan-1-one?
The IUPAC name of 1-[(3S)-3-[3-(2-methylimidazol-1-yl)pyrazin-2-yl]piperidin-1-yl]-3-phenylpropan-1-one (CID 95810928) is 1-[(3S)-3-[3-(2-methylimidazol-1-yl)pyrazin-2-yl]piperidin-1-yl]-3-phenylpropan-1-one.
What is the SMILES notation for 1-[(3S)-3-[3-(2-methylimidazol-1-yl)pyrazin-2-yl]piperidin-1-yl]-3-phenylpropan-1-one?
The canonical SMILES for 1-[(3S)-3-[3-(2-methylimidazol-1-yl)pyrazin-2-yl]piperidin-1-yl]-3-phenylpropan-1-one is Cc1nccn1-c1nccnc1[C@H]1CCCN(C(=O)CCc2ccccc2)C1.
What is the InChIKey of 1-[(3S)-3-[3-(2-methylimidazol-1-yl)pyrazin-2-yl]piperidin-1-yl]-3-phenylpropan-1-one?
The InChIKey is GTEXLKLBKZJRGJ-IBGZPJMESA-N. The full InChI is InChI=1S/C22H25N5O/c1-17-23-13-15-27(17)22-21(24-11-12-25-22)19-8-5-14-26(16-19)20(28)10-9-18-6-3-2-4-7-18/h2-4,6-7,11-13,15,19H,5,8-10,14,16H2,1H3/t19-/m0/s1.
What are the key properties of 1-[(3S)-3-[3-(2-methylimidazol-1-yl)pyrazin-2-yl]piperidin-1-yl]-3-phenylpropan-1-one?
1-[(3S)-3-[3-(2-methylimidazol-1-yl)pyrazin-2-yl]piperidin-1-yl]-3-phenylpropan-1-one has a molecular weight of 375.48 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[3-(2-methylimidazol-1-yl)pyrazin-2-yl]piperidin-1-yl]-3-phenylpropan-1-one is sourced from PubChem (CID 95810928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).