[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[(3S)-1-(pyrazine-2-carbonyl)piperidin-3-yl]methanone

C24H29N5O2 — CID 1031784

IUPAC[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[(3S)-1-(pyrazine-2-carbonyl)piperidin-3-yl]methanone
SMILESO=C(c1cnccn1)N1CCC[C@H](C(=O)N2CCN(C/C=C/c3ccccc3)CC2)C1
InChIInChI=1S/C24H29N5O2/c30-23(21-9-5-13-29(19-21)24(31)22-18-25-10-11-26-22)28-16-14-27(15-17-28)12-4-8-20-6-2-1-3-7-20/h1-4,6-8,10-11,18,21H,5,9,12-17,19H2/b8-4+/t21-/m0/s1
InChIKeyVFKSETRFVCQLJN-VPVJOJIASA-N
MW419.53 g/mol
LogP2.19
Rot. Bonds5

About [4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[(3S)-1-(pyrazine-2-carbonyl)piperidin-3-yl]methanone

[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[(3S)-1-(pyrazine-2-carbonyl)piperidin-3-yl]methanone (PubChem CID 1031784) has the molecular formula C24H29N5O2 and a molecular weight of 419.53 g/mol. Its IUPAC name is [4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[(3S)-1-(pyrazine-2-carbonyl)piperidin-3-yl]methanone.

Molecular Properties

Compound Name[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[(3S)-1-(pyrazine-2-carbonyl)piperidin-3-yl]methanone
PubChem CID1031784
Molecular FormulaC24H29N5O2
Molecular Weight419.53 g/mol
Exact Mass419.23
IUPAC Name[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[(3S)-1-(pyrazine-2-carbonyl)piperidin-3-yl]methanone
SMILESO=C(c1cnccn1)N1CCC[C@H](C(=O)N2CCN(C/C=C/c3ccccc3)CC2)C1
InChIInChI=1S/C24H29N5O2/c30-23(21-9-5-13-29(19-21)24(31)22-18-25-10-11-26-22)28-16-14-27(15-17-28)12-4-8-20-6-2-1-3-7-20/h1-4,6-8,10-11,18,21H,5,9,12-17,19H2/b8-4+/t21-/m0/s1
InChIKeyVFKSETRFVCQLJN-VPVJOJIASA-N
XLogP2.19
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

cyclobutyl-[4-(3-phenylprop-2-enyl)-1,4-diazepan-1-yl]methanone
CID 171335990
[4-(2-chlorophenyl)piperazin-1-yl]-[(3S)-1-(pyrazine-2-carbonyl)piperidin-3-yl]methanone
CID 1031812
1-(pyrazine-2-carbonyl)piperidine-3-carboxylic acid
CID 16776959
(4-methylpiperidin-1-yl)-[(3R)-1-(pyrazine-2-carbonyl)piperidin-3-yl]methanone
CID 816652
(4-ethylpiperazin-4-ium-1-yl)-[(3S)-1-(pyrazine-2-carbonyl)piperidin-3-yl]methanone
CID 6946276
[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[(3S)-1-(3-phenylpropylsulfonyl)piperidin-3-yl]methanone
CID 92647324
[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-3-yl]methanone
CID 90600739
[4-[cyclopropyl(3-phenylprop-2-enyl)amino]piperidin-1-yl]-pyrazin-2-ylmethanone
CID 171139794
[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidin-3-yl]methanone
CID 90601094
1-[(3S)-1-[2-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carbonyl]piperidin-3-yl]ethanone
CID 28954968
1-[(3R)-1-[2-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carbonyl]piperidin-3-yl]ethanone
CID 28954966
[4-(3-phenylprop-2-enyl)piperazin-1-yl]-pyridin-3-ylmethanone
CID 755491

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[(3S)-1-(pyrazine-2-carbonyl)piperidin-3-yl]methanone?
The IUPAC name of [4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[(3S)-1-(pyrazine-2-carbonyl)piperidin-3-yl]methanone (CID 1031784) is [4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[(3S)-1-(pyrazine-2-carbonyl)piperidin-3-yl]methanone.
What is the SMILES notation for [4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[(3S)-1-(pyrazine-2-carbonyl)piperidin-3-yl]methanone?
The canonical SMILES for [4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[(3S)-1-(pyrazine-2-carbonyl)piperidin-3-yl]methanone is O=C(c1cnccn1)N1CCC[C@H](C(=O)N2CCN(C/C=C/c3ccccc3)CC2)C1.
What is the InChIKey of [4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[(3S)-1-(pyrazine-2-carbonyl)piperidin-3-yl]methanone?
The InChIKey is VFKSETRFVCQLJN-VPVJOJIASA-N. The full InChI is InChI=1S/C24H29N5O2/c30-23(21-9-5-13-29(19-21)24(31)22-18-25-10-11-26-22)28-16-14-27(15-17-28)12-4-8-20-6-2-1-3-7-20/h1-4,6-8,10-11,18,21H,5,9,12-17,19H2/b8-4+/t21-/m0/s1.
What are the key properties of [4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[(3S)-1-(pyrazine-2-carbonyl)piperidin-3-yl]methanone?
[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[(3S)-1-(pyrazine-2-carbonyl)piperidin-3-yl]methanone has a molecular weight of 419.53 g/mol, XLogP of 2.19, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[(3S)-1-(pyrazine-2-carbonyl)piperidin-3-yl]methanone is sourced from PubChem (CID 1031784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).