N-[(Z)-1-(furan-2-yl)-3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)prop-1-en-2-yl]-3,4-dimethylbenzamide

C25H26N4O3 — CID 45105435

IUPACN-[(Z)-1-(furan-2-yl)-3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)prop-1-en-2-yl]-3,4-dimethylbenzamide
SMILESCc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)N2CCN(c3ccccn3)CC2)cc1C
InChIInChI=1S/C25H26N4O3/c1-18-8-9-20(16-19(18)2)24(30)27-22(17-21-6-5-15-32-21)25(31)29-13-11-28(12-14-29)23-7-3-4-10-26-23/h3-10,15-17H,11-14H2,1-2H3,(H,27,30)/b22-17-
InChIKeyIYQQNRWOYGFIND-XLNRJJMWSA-N
MW430.51 g/mol
LogP3.41
Rot. Bonds5

About N-[(Z)-1-(furan-2-yl)-3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)prop-1-en-2-yl]-3,4-dimethylbenzamide

N-[(Z)-1-(furan-2-yl)-3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)prop-1-en-2-yl]-3,4-dimethylbenzamide (PubChem CID 45105435) has the molecular formula C25H26N4O3 and a molecular weight of 430.51 g/mol. Its IUPAC name is N-[(Z)-1-(furan-2-yl)-3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)prop-1-en-2-yl]-3,4-dimethylbenzamide.

Molecular Properties

Compound NameN-[(Z)-1-(furan-2-yl)-3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)prop-1-en-2-yl]-3,4-dimethylbenzamide
PubChem CID45105435
Molecular FormulaC25H26N4O3
Molecular Weight430.51 g/mol
Exact Mass430.20
IUPAC NameN-[(Z)-1-(furan-2-yl)-3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)prop-1-en-2-yl]-3,4-dimethylbenzamide
SMILESCc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)N2CCN(c3ccccn3)CC2)cc1C
InChIInChI=1S/C25H26N4O3/c1-18-8-9-20(16-19(18)2)24(30)27-22(17-21-6-5-15-32-21)25(31)29-13-11-28(12-14-29)23-7-3-4-10-26-23/h3-10,15-17H,11-14H2,1-2H3,(H,27,30)/b22-17-
InChIKeyIYQQNRWOYGFIND-XLNRJJMWSA-N
XLogP3.41
TPSA78.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 53.41
H-Bond Donors ≤ 51
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 N-[(Z)-1-(furan-2-yl)-3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)prop-1-en-2-yl]-3,4-dimethylbenzamide?
The IUPAC name of N-[(Z)-1-(furan-2-yl)-3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)prop-1-en-2-yl]-3,4-dimethylbenzamide (CID 45105435) is N-[(Z)-1-(furan-2-yl)-3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)prop-1-en-2-yl]-3,4-dimethylbenzamide.
What is the SMILES notation for N-[(Z)-1-(furan-2-yl)-3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)prop-1-en-2-yl]-3,4-dimethylbenzamide?
The canonical SMILES for N-[(Z)-1-(furan-2-yl)-3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)prop-1-en-2-yl]-3,4-dimethylbenzamide is Cc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)N2CCN(c3ccccn3)CC2)cc1C.
What is the InChIKey of N-[(Z)-1-(furan-2-yl)-3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)prop-1-en-2-yl]-3,4-dimethylbenzamide?
The InChIKey is IYQQNRWOYGFIND-XLNRJJMWSA-N. The full InChI is InChI=1S/C25H26N4O3/c1-18-8-9-20(16-19(18)2)24(30)27-22(17-21-6-5-15-32-21)25(31)29-13-11-28(12-14-29)23-7-3-4-10-26-23/h3-10,15-17H,11-14H2,1-2H3,(H,27,30)/b22-17-.
What are the key properties of N-[(Z)-1-(furan-2-yl)-3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)prop-1-en-2-yl]-3,4-dimethylbenzamide?
N-[(Z)-1-(furan-2-yl)-3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)prop-1-en-2-yl]-3,4-dimethylbenzamide has a molecular weight of 430.51 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(furan-2-yl)-3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)prop-1-en-2-yl]-3,4-dimethylbenzamide is sourced from PubChem (CID 45105435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).