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

C23H27N3O2S — CID 117054398

IUPAC[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[2-(thiolan-3-yloxy)-3-pyridinyl]methanone
SMILESO=C(c1cccnc1OC1CCSC1)N1CCN(C/C=C/c2ccccc2)CC1
InChIInChI=1S/C23H27N3O2S/c27-23(21-9-4-11-24-22(21)28-20-10-17-29-18-20)26-15-13-25(14-16-26)12-5-8-19-6-2-1-3-7-19/h1-9,11,20H,10,12-18H2/b8-5+
InChIKeyHVLPSAFQOLDBQN-VMPITWQZSA-N
MW409.56 g/mol
LogP3.44
Rot. Bonds6

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

[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[2-(thiolan-3-yloxy)-3-pyridinyl]methanone (PubChem CID 117054398) 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]-[2-(thiolan-3-yloxy)-3-pyridinyl]methanone.

Molecular Properties

Compound Name[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[2-(thiolan-3-yloxy)-3-pyridinyl]methanone
PubChem CID117054398
Molecular FormulaC23H27N3O2S
Molecular Weight409.56 g/mol
Exact Mass409.18
IUPAC Name[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[2-(thiolan-3-yloxy)-3-pyridinyl]methanone
SMILESO=C(c1cccnc1OC1CCSC1)N1CCN(C/C=C/c2ccccc2)CC1
InChIInChI=1S/C23H27N3O2S/c27-23(21-9-4-11-24-22(21)28-20-10-17-29-18-20)26-15-13-25(14-16-26)12-5-8-19-6-2-1-3-7-19/h1-9,11,20H,10,12-18H2/b8-5+
InChIKeyHVLPSAFQOLDBQN-VMPITWQZSA-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]-[2-(thiolan-3-yloxy)-3-pyridinyl]methanone with MolForge

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Related Compounds

[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[6-(thiolan-3-yloxy)-3-pyridinyl]methanone
CID 117054396
2-[(3R)-thiolan-3-yl]oxypyridine-3-carboxylic acid
CID 124680761
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-[(3S)-thiolan-3-yl]oxy-3-pyridinyl]methanone
CID 124862248
[2-[(3S)-thiolan-3-yl]oxy-3-pyridinyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 124761133
(2-methylphenyl)-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
CID 755573
[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
(2-methoxyphenyl)-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
CID 4177112
[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-(2-pyridin-2-ylquinolin-4-yl)methanone
CID 39036597
[3-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]phenyl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 6103975
[2-(cyclopropylamino)pyrimidin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 109295584
(4-amino-3-pyridinyl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 110854677

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[2-(thiolan-3-yloxy)-3-pyridinyl]methanone?
The IUPAC name of [4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[2-(thiolan-3-yloxy)-3-pyridinyl]methanone (CID 117054398) is [4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[2-(thiolan-3-yloxy)-3-pyridinyl]methanone.
What is the SMILES notation for [4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[2-(thiolan-3-yloxy)-3-pyridinyl]methanone?
The canonical SMILES for [4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[2-(thiolan-3-yloxy)-3-pyridinyl]methanone is O=C(c1cccnc1OC1CCSC1)N1CCN(C/C=C/c2ccccc2)CC1.
What is the InChIKey of [4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[2-(thiolan-3-yloxy)-3-pyridinyl]methanone?
The InChIKey is HVLPSAFQOLDBQN-VMPITWQZSA-N. The full InChI is InChI=1S/C23H27N3O2S/c27-23(21-9-4-11-24-22(21)28-20-10-17-29-18-20)26-15-13-25(14-16-26)12-5-8-19-6-2-1-3-7-19/h1-9,11,20H,10,12-18H2/b8-5+.
What are the key properties of [4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[2-(thiolan-3-yloxy)-3-pyridinyl]methanone?
[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[2-(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]-[2-(thiolan-3-yloxy)-3-pyridinyl]methanone is sourced from PubChem (CID 117054398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).