N-[4-[2,4,6-trioxo-5-(3-piperidin-1-ylprop-2-enylidene)-1,3-diazinan-1-yl]phenyl]acetamide

C20H22N4O4 — CID 76785696

IUPACN-[4-[2,4,6-trioxo-5-(3-piperidin-1-ylprop-2-enylidene)-1,3-diazinan-1-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(N2C(=O)NC(=O)C(=CC=CN3CCCCC3)C2=O)cc1
InChIInChI=1S/C20H22N4O4/c1-14(25)21-15-7-9-16(10-8-15)24-19(27)17(18(26)22-20(24)28)6-5-13-23-11-3-2-4-12-23/h5-10,13H,2-4,11-12H2,1H3,(H,21,25)(H,22,26,28)
InChIKeyQVIKOBHYROLQRZ-UHFFFAOYSA-N
MW382.42 g/mol
LogP2.15
Rot. Bonds4

About N-[4-[2,4,6-trioxo-5-(3-piperidin-1-ylprop-2-enylidene)-1,3-diazinan-1-yl]phenyl]acetamide

N-[4-[2,4,6-trioxo-5-(3-piperidin-1-ylprop-2-enylidene)-1,3-diazinan-1-yl]phenyl]acetamide (PubChem CID 76785696) has the molecular formula C20H22N4O4 and a molecular weight of 382.42 g/mol. Its IUPAC name is N-[4-[2,4,6-trioxo-5-(3-piperidin-1-ylprop-2-enylidene)-1,3-diazinan-1-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[2,4,6-trioxo-5-(3-piperidin-1-ylprop-2-enylidene)-1,3-diazinan-1-yl]phenyl]acetamide
PubChem CID76785696
Molecular FormulaC20H22N4O4
Molecular Weight382.42 g/mol
Exact Mass382.16
IUPAC NameN-[4-[2,4,6-trioxo-5-(3-piperidin-1-ylprop-2-enylidene)-1,3-diazinan-1-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(N2C(=O)NC(=O)C(=CC=CN3CCCCC3)C2=O)cc1
InChIInChI=1S/C20H22N4O4/c1-14(25)21-15-7-9-16(10-8-15)24-19(27)17(18(26)22-20(24)28)6-5-13-23-11-3-2-4-12-23/h5-10,13H,2-4,11-12H2,1H3,(H,21,25)(H,22,26,28)
InChIKeyQVIKOBHYROLQRZ-UHFFFAOYSA-N
XLogP2.15
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2,4,6-trioxo-5-(3-piperidin-1-ylprop-2-enylidene)-1,3-diazinan-1-yl]phenyl]acetamide?
The IUPAC name of N-[4-[2,4,6-trioxo-5-(3-piperidin-1-ylprop-2-enylidene)-1,3-diazinan-1-yl]phenyl]acetamide (CID 76785696) is N-[4-[2,4,6-trioxo-5-(3-piperidin-1-ylprop-2-enylidene)-1,3-diazinan-1-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[2,4,6-trioxo-5-(3-piperidin-1-ylprop-2-enylidene)-1,3-diazinan-1-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[2,4,6-trioxo-5-(3-piperidin-1-ylprop-2-enylidene)-1,3-diazinan-1-yl]phenyl]acetamide is CC(=O)Nc1ccc(N2C(=O)NC(=O)C(=CC=CN3CCCCC3)C2=O)cc1.
What is the InChIKey of N-[4-[2,4,6-trioxo-5-(3-piperidin-1-ylprop-2-enylidene)-1,3-diazinan-1-yl]phenyl]acetamide?
The InChIKey is QVIKOBHYROLQRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4/c1-14(25)21-15-7-9-16(10-8-15)24-19(27)17(18(26)22-20(24)28)6-5-13-23-11-3-2-4-12-23/h5-10,13H,2-4,11-12H2,1H3,(H,21,25)(H,22,26,28).
What are the key properties of N-[4-[2,4,6-trioxo-5-(3-piperidin-1-ylprop-2-enylidene)-1,3-diazinan-1-yl]phenyl]acetamide?
N-[4-[2,4,6-trioxo-5-(3-piperidin-1-ylprop-2-enylidene)-1,3-diazinan-1-yl]phenyl]acetamide has a molecular weight of 382.42 g/mol, XLogP of 2.15, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2,4,6-trioxo-5-(3-piperidin-1-ylprop-2-enylidene)-1,3-diazinan-1-yl]phenyl]acetamide is sourced from PubChem (CID 76785696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).