[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[6-(thiolan-3-yloxy)-3-pyridinyl]methanone

C23H27N3O2S — CID 117054396

IUPAC[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[6-(thiolan-3-yloxy)-3-pyridinyl]methanone
SMILESO=C(c1ccc(OC2CCSC2)nc1)N1CCN(C/C=C/c2ccccc2)CC1
InChIInChI=1S/C23H27N3O2S/c27-23(20-8-9-22(24-17-20)28-21-10-16-29-18-21)26-14-12-25(13-15-26)11-4-7-19-5-2-1-3-6-19/h1-9,17,21H,10-16,18H2/b7-4+
InChIKeyAGAMOGVTIGZIIJ-QPJJXVBHSA-N
MW409.56 g/mol
LogP3.44
Rot. Bonds6

About [4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[6-(thiolan-3-yloxy)-3-pyridinyl]methanone

[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[6-(thiolan-3-yloxy)-3-pyridinyl]methanone (PubChem CID 117054396) has the molecular formula C23H27N3O2S and a molecular weight of 409.56 g/mol. Its IUPAC name is [4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[6-(thiolan-3-yloxy)-3-pyridinyl]methanone.

Molecular Properties

Compound Name[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[6-(thiolan-3-yloxy)-3-pyridinyl]methanone
PubChem CID117054396
Molecular FormulaC23H27N3O2S
Molecular Weight409.56 g/mol
Exact Mass409.18
IUPAC Name[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[6-(thiolan-3-yloxy)-3-pyridinyl]methanone
SMILESO=C(c1ccc(OC2CCSC2)nc1)N1CCN(C/C=C/c2ccccc2)CC1
InChIInChI=1S/C23H27N3O2S/c27-23(20-8-9-22(24-17-20)28-21-10-16-29-18-21)26-14-12-25(13-15-26)11-4-7-19-5-2-1-3-6-19/h1-9,17,21H,10-16,18H2/b7-4+
InChIKeyAGAMOGVTIGZIIJ-QPJJXVBHSA-N
XLogP3.44
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.56
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[6-(thiolan-3-yloxy)-3-pyridinyl]methanone with MolForge

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Related Compounds

[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[2-(thiolan-3-yloxy)-3-pyridinyl]methanone
CID 117054398
pyrrolidin-1-yl-[6-(thiolan-3-yloxy)-3-pyridinyl]methanone
CID 91625365
[4-[(Z)-3-phenylprop-2-enyl]piperazin-1-yl]-pyridin-3-ylmethanone
CID 2058853
[4-(3-phenylprop-2-enyl)piperazin-1-yl]-pyridin-3-ylmethanone
CID 755491
[3-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]phenyl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 6103975
[5-(cyclopropylamino)-3-pyridinyl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 109223817
(4-bromophenyl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 1227467
[6-(2-methylpropylamino)-3-pyridinyl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 109151821
(3,4-dichlorophenyl)-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
CID 1221734
furan-3-yl-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 18104739
(3-hydroxyphenyl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 78785217
naphthalen-2-yl-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
CID 3958448

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[6-(thiolan-3-yloxy)-3-pyridinyl]methanone?
The IUPAC name of [4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[6-(thiolan-3-yloxy)-3-pyridinyl]methanone (CID 117054396) is [4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[6-(thiolan-3-yloxy)-3-pyridinyl]methanone.
What is the SMILES notation for [4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[6-(thiolan-3-yloxy)-3-pyridinyl]methanone?
The canonical SMILES for [4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[6-(thiolan-3-yloxy)-3-pyridinyl]methanone is O=C(c1ccc(OC2CCSC2)nc1)N1CCN(C/C=C/c2ccccc2)CC1.
What is the InChIKey of [4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[6-(thiolan-3-yloxy)-3-pyridinyl]methanone?
The InChIKey is AGAMOGVTIGZIIJ-QPJJXVBHSA-N. The full InChI is InChI=1S/C23H27N3O2S/c27-23(20-8-9-22(24-17-20)28-21-10-16-29-18-21)26-14-12-25(13-15-26)11-4-7-19-5-2-1-3-6-19/h1-9,17,21H,10-16,18H2/b7-4+.
What are the key properties of [4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[6-(thiolan-3-yloxy)-3-pyridinyl]methanone?
[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[6-(thiolan-3-yloxy)-3-pyridinyl]methanone has a molecular weight of 409.56 g/mol, XLogP of 3.44, 6 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]-[6-(thiolan-3-yloxy)-3-pyridinyl]methanone is sourced from PubChem (CID 117054396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).