[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[(2R)-6-(thiophene-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]methanone

C26H31N3O2S — CID 26349772

IUPAC[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[(2R)-6-(thiophene-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]methanone
SMILESO=C(c1cccs1)N1CCC2(CC1)C[C@H]2C(=O)N1CCN(C/C=C/c2ccccc2)CC1
InChIInChI=1S/C26H31N3O2S/c30-24(29-17-15-27(16-18-29)12-4-8-21-6-2-1-3-7-21)22-20-26(22)10-13-28(14-11-26)25(31)23-9-5-19-32-23/h1-9,19,22H,10-18,20H2/b8-4+/t22-/m0/s1
InChIKeyZFVSXRFXLGWUBW-OIHWHRODSA-N
MW449.62 g/mol
LogP3.85
Rot. Bonds5

About [4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[(2R)-6-(thiophene-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]methanone

[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[(2R)-6-(thiophene-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]methanone (PubChem CID 26349772) has the molecular formula C26H31N3O2S and a molecular weight of 449.62 g/mol. Its IUPAC name is [4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[(2R)-6-(thiophene-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]methanone.

Molecular Properties

Compound Name[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[(2R)-6-(thiophene-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]methanone
PubChem CID26349772
Molecular FormulaC26H31N3O2S
Molecular Weight449.62 g/mol
Exact Mass449.21
IUPAC Name[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[(2R)-6-(thiophene-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]methanone
SMILESO=C(c1cccs1)N1CCC2(CC1)C[C@H]2C(=O)N1CCN(C/C=C/c2ccccc2)CC1
InChIInChI=1S/C26H31N3O2S/c30-24(29-17-15-27(16-18-29)12-4-8-21-6-2-1-3-7-21)22-20-26(22)10-13-28(14-11-26)25(31)23-9-5-19-32-23/h1-9,19,22H,10-18,20H2/b8-4+/t22-/m0/s1
InChIKeyZFVSXRFXLGWUBW-OIHWHRODSA-N
XLogP3.85
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.62
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[(2R)-6-(thiophene-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]methanone with MolForge

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Related Compounds

3-phenyl-1-[(2R)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-6-azaspiro[2.5]octan-6-yl]prop-2-yn-1-one
CID 26359616
[(2S)-6-(2-methylpropyl)-6-azaspiro[2.5]octan-2-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 125155810
oxolan-2-yl-[2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-6-azaspiro[2.5]octan-6-yl]methanone
CID 45212096
(4R)-4-[2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-6-azaspiro[2.5]octane-6-carbonyl]-1,3-thiazolidin-2-one
CID 45246665
(3S)-3-[(2R)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-6-azaspiro[2.5]octane-6-carbonyl]-2,3-dihydroinden-1-one
CID 25290528
[6-[[5-(hydroxymethyl)furan-2-yl]methyl]-6-azaspiro[2.5]octan-2-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 118755961
[6-[(4-methylphenyl)methyl]-6-azaspiro[2.5]octan-2-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 45189479
[(2S)-1-methylazepan-2-yl]-[(2R)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-6-azaspiro[2.5]octan-6-yl]methanone
CID 124816871
[6-[(6-methyl-2-pyridinyl)methyl]-6-azaspiro[2.5]octan-2-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 126464966
[6-(1,3-benzodioxol-5-ylmethyl)-6-azaspiro[2.5]octan-2-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 45166261
1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]-2-thiophen-2-ylethanone
CID 23770821
1-phenyl-2-[2-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]-6-azaspiro[2.5]octan-6-yl]ethane-1,2-dione
CID 118757676

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[(2R)-6-(thiophene-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]methanone?
The IUPAC name of [4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[(2R)-6-(thiophene-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]methanone (CID 26349772) is [4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[(2R)-6-(thiophene-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]methanone.
What is the SMILES notation for [4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[(2R)-6-(thiophene-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]methanone?
The canonical SMILES for [4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[(2R)-6-(thiophene-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]methanone is O=C(c1cccs1)N1CCC2(CC1)C[C@H]2C(=O)N1CCN(C/C=C/c2ccccc2)CC1.
What is the InChIKey of [4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[(2R)-6-(thiophene-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]methanone?
The InChIKey is ZFVSXRFXLGWUBW-OIHWHRODSA-N. The full InChI is InChI=1S/C26H31N3O2S/c30-24(29-17-15-27(16-18-29)12-4-8-21-6-2-1-3-7-21)22-20-26(22)10-13-28(14-11-26)25(31)23-9-5-19-32-23/h1-9,19,22H,10-18,20H2/b8-4+/t22-/m0/s1.
What are the key properties of [4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[(2R)-6-(thiophene-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]methanone?
[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[(2R)-6-(thiophene-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]methanone has a molecular weight of 449.62 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[(2R)-6-(thiophene-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]methanone is sourced from PubChem (CID 26349772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).