[5-[(E)-2-benzamido-3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)prop-1-enyl]furan-2-yl] morpholine-4-carbodithioate

C28H29N5O4S2 — CID 124656548

IUPAC[5-[(E)-2-benzamido-3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)prop-1-enyl]furan-2-yl] morpholine-4-carbodithioate
SMILESO=C(N/C(=C/c1ccc(SC(=S)N2CCOCC2)o1)C(=O)N1CCN(c2ccccn2)CC1)c1ccccc1
InChIInChI=1S/C28H29N5O4S2/c34-26(21-6-2-1-3-7-21)30-23(27(35)32-14-12-31(13-15-32)24-8-4-5-11-29-24)20-22-9-10-25(37-22)39-28(38)33-16-18-36-19-17-33/h1-11,20H,12-19H2,(H,30,34)/b23-20+
InChIKeyMGZXJDSLWOEOGX-BSYVCWPDSA-N
MW563.71 g/mol
LogP3.50
Rot. Bonds6

About [5-[(E)-2-benzamido-3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)prop-1-enyl]furan-2-yl] morpholine-4-carbodithioate

[5-[(E)-2-benzamido-3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)prop-1-enyl]furan-2-yl] morpholine-4-carbodithioate (PubChem CID 124656548) has the molecular formula C28H29N5O4S2 and a molecular weight of 563.71 g/mol. Its IUPAC name is [5-[(E)-2-benzamido-3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)prop-1-enyl]furan-2-yl] morpholine-4-carbodithioate.

Molecular Properties

Compound Name[5-[(E)-2-benzamido-3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)prop-1-enyl]furan-2-yl] morpholine-4-carbodithioate
PubChem CID124656548
Molecular FormulaC28H29N5O4S2
Molecular Weight563.71 g/mol
Exact Mass563.17
IUPAC Name[5-[(E)-2-benzamido-3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)prop-1-enyl]furan-2-yl] morpholine-4-carbodithioate
SMILESO=C(N/C(=C/c1ccc(SC(=S)N2CCOCC2)o1)C(=O)N1CCN(c2ccccn2)CC1)c1ccccc1
InChIInChI=1S/C28H29N5O4S2/c34-26(21-6-2-1-3-7-21)30-23(27(35)32-14-12-31(13-15-32)24-8-4-5-11-29-24)20-22-9-10-25(37-22)39-28(38)33-16-18-36-19-17-33/h1-11,20H,12-19H2,(H,30,34)/b23-20+
InChIKeyMGZXJDSLWOEOGX-BSYVCWPDSA-N
XLogP3.50
TPSA91.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.71
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-[(E)-2-benzamido-3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)prop-1-enyl]furan-2-yl] morpholine-4-carbodithioate?
The IUPAC name of [5-[(E)-2-benzamido-3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)prop-1-enyl]furan-2-yl] morpholine-4-carbodithioate (CID 124656548) is [5-[(E)-2-benzamido-3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)prop-1-enyl]furan-2-yl] morpholine-4-carbodithioate.
What is the SMILES notation for [5-[(E)-2-benzamido-3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)prop-1-enyl]furan-2-yl] morpholine-4-carbodithioate?
The canonical SMILES for [5-[(E)-2-benzamido-3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)prop-1-enyl]furan-2-yl] morpholine-4-carbodithioate is O=C(N/C(=C/c1ccc(SC(=S)N2CCOCC2)o1)C(=O)N1CCN(c2ccccn2)CC1)c1ccccc1.
What is the InChIKey of [5-[(E)-2-benzamido-3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)prop-1-enyl]furan-2-yl] morpholine-4-carbodithioate?
The InChIKey is MGZXJDSLWOEOGX-BSYVCWPDSA-N. The full InChI is InChI=1S/C28H29N5O4S2/c34-26(21-6-2-1-3-7-21)30-23(27(35)32-14-12-31(13-15-32)24-8-4-5-11-29-24)20-22-9-10-25(37-22)39-28(38)33-16-18-36-19-17-33/h1-11,20H,12-19H2,(H,30,34)/b23-20+.
What are the key properties of [5-[(E)-2-benzamido-3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)prop-1-enyl]furan-2-yl] morpholine-4-carbodithioate?
[5-[(E)-2-benzamido-3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)prop-1-enyl]furan-2-yl] morpholine-4-carbodithioate has a molecular weight of 563.71 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(E)-2-benzamido-3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)prop-1-enyl]furan-2-yl] morpholine-4-carbodithioate is sourced from PubChem (CID 124656548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).