(E)-1-[4-(furan-2-carbonyl)piperazin-1-yl]-3-(4-imidazol-1-ylphenyl)prop-2-en-1-one

C21H20N4O3 — CID 9467807

IUPAC(E)-1-[4-(furan-2-carbonyl)piperazin-1-yl]-3-(4-imidazol-1-ylphenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(-n2ccnc2)cc1)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C21H20N4O3/c26-20(8-5-17-3-6-18(7-4-17)25-10-9-22-16-25)23-11-13-24(14-12-23)21(27)19-2-1-15-28-19/h1-10,15-16H,11-14H2/b8-5+
InChIKeyULECAFJCVWFHSA-VMPITWQZSA-N
MW376.42 g/mol
LogP2.46
Rot. Bonds4

About (E)-1-[4-(furan-2-carbonyl)piperazin-1-yl]-3-(4-imidazol-1-ylphenyl)prop-2-en-1-one

(E)-1-[4-(furan-2-carbonyl)piperazin-1-yl]-3-(4-imidazol-1-ylphenyl)prop-2-en-1-one (PubChem CID 9467807) has the molecular formula C21H20N4O3 and a molecular weight of 376.42 g/mol. Its IUPAC name is (E)-1-[4-(furan-2-carbonyl)piperazin-1-yl]-3-(4-imidazol-1-ylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(furan-2-carbonyl)piperazin-1-yl]-3-(4-imidazol-1-ylphenyl)prop-2-en-1-one
PubChem CID9467807
Molecular FormulaC21H20N4O3
Molecular Weight376.42 g/mol
Exact Mass376.15
IUPAC Name(E)-1-[4-(furan-2-carbonyl)piperazin-1-yl]-3-(4-imidazol-1-ylphenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(-n2ccnc2)cc1)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C21H20N4O3/c26-20(8-5-17-3-6-18(7-4-17)25-10-9-22-16-25)23-11-13-24(14-12-23)21(27)19-2-1-15-28-19/h1-10,15-16H,11-14H2/b8-5+
InChIKeyULECAFJCVWFHSA-VMPITWQZSA-N
XLogP2.46
TPSA71.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(furan-2-carbonyl)piperazin-1-yl]-3-(4-imidazol-1-ylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-(furan-2-carbonyl)piperazin-1-yl]-3-(4-imidazol-1-ylphenyl)prop-2-en-1-one (CID 9467807) is (E)-1-[4-(furan-2-carbonyl)piperazin-1-yl]-3-(4-imidazol-1-ylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(furan-2-carbonyl)piperazin-1-yl]-3-(4-imidazol-1-ylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(furan-2-carbonyl)piperazin-1-yl]-3-(4-imidazol-1-ylphenyl)prop-2-en-1-one is O=C(/C=C/c1ccc(-n2ccnc2)cc1)N1CCN(C(=O)c2ccco2)CC1.
What is the InChIKey of (E)-1-[4-(furan-2-carbonyl)piperazin-1-yl]-3-(4-imidazol-1-ylphenyl)prop-2-en-1-one?
The InChIKey is ULECAFJCVWFHSA-VMPITWQZSA-N. The full InChI is InChI=1S/C21H20N4O3/c26-20(8-5-17-3-6-18(7-4-17)25-10-9-22-16-25)23-11-13-24(14-12-23)21(27)19-2-1-15-28-19/h1-10,15-16H,11-14H2/b8-5+.
What are the key properties of (E)-1-[4-(furan-2-carbonyl)piperazin-1-yl]-3-(4-imidazol-1-ylphenyl)prop-2-en-1-one?
(E)-1-[4-(furan-2-carbonyl)piperazin-1-yl]-3-(4-imidazol-1-ylphenyl)prop-2-en-1-one has a molecular weight of 376.42 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(furan-2-carbonyl)piperazin-1-yl]-3-(4-imidazol-1-ylphenyl)prop-2-en-1-one is sourced from PubChem (CID 9467807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).