(5Z)-5-[[2-(4-acetylpiperazin-1-yl)-5-nitrophenyl]methylidene]-1-(1-phenylethyl)-1,3-diazinane-2,4,6-trione

C25H25N5O6 — CID 66522573

IUPAC(5Z)-5-[[2-(4-acetylpiperazin-1-yl)-5-nitrophenyl]methylidene]-1-(1-phenylethyl)-1,3-diazinane-2,4,6-trione
SMILESCC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2/C=C2/C(=O)NC(=O)N(C(C)c3ccccc3)C2=O)CC1
InChIInChI=1S/C25H25N5O6/c1-16(18-6-4-3-5-7-18)29-24(33)21(23(32)26-25(29)34)15-19-14-20(30(35)36)8-9-22(19)28-12-10-27(11-13-28)17(2)31/h3-9,14-16H,10-13H2,1-2H3,(H,26,32,34)/b21-15-
InChIKeyFVWUQZGTWNGTJD-QNGOZBTKSA-N
MW491.50 g/mol
LogP2.49
Rot. Bonds5

About (5Z)-5-[[2-(4-acetylpiperazin-1-yl)-5-nitrophenyl]methylidene]-1-(1-phenylethyl)-1,3-diazinane-2,4,6-trione

(5Z)-5-[[2-(4-acetylpiperazin-1-yl)-5-nitrophenyl]methylidene]-1-(1-phenylethyl)-1,3-diazinane-2,4,6-trione (PubChem CID 66522573) has the molecular formula C25H25N5O6 and a molecular weight of 491.50 g/mol. Its IUPAC name is (5Z)-5-[[2-(4-acetylpiperazin-1-yl)-5-nitrophenyl]methylidene]-1-(1-phenylethyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5Z)-5-[[2-(4-acetylpiperazin-1-yl)-5-nitrophenyl]methylidene]-1-(1-phenylethyl)-1,3-diazinane-2,4,6-trione
PubChem CID66522573
Molecular FormulaC25H25N5O6
Molecular Weight491.50 g/mol
Exact Mass491.18
IUPAC Name(5Z)-5-[[2-(4-acetylpiperazin-1-yl)-5-nitrophenyl]methylidene]-1-(1-phenylethyl)-1,3-diazinane-2,4,6-trione
SMILESCC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2/C=C2/C(=O)NC(=O)N(C(C)c3ccccc3)C2=O)CC1
InChIInChI=1S/C25H25N5O6/c1-16(18-6-4-3-5-7-18)29-24(33)21(23(32)26-25(29)34)15-19-14-20(30(35)36)8-9-22(19)28-12-10-27(11-13-28)17(2)31/h3-9,14-16H,10-13H2,1-2H3,(H,26,32,34)/b21-15-
InChIKeyFVWUQZGTWNGTJD-QNGOZBTKSA-N
XLogP2.49
TPSA133.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.50
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-[[2-(4-acetylpiperazin-1-yl)-5-nitrophenyl]methylidene]-1-(2-chlorophenyl)-1,3-diazinane-2,4,6-trione
CID 66522469
(5Z)-5-[[2-(4-acetylpiperazin-1-yl)-5-nitrophenyl]methylidene]-1-butyl-1,3-diazinane-2,4,6-trione
CID 66522383
(5Z)-5-[[2-(4-acetylpiperazin-1-yl)-5-nitrophenyl]methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 66522237
(5Z)-5-[[2-(4-acetylpiperazin-1-yl)-5-nitrophenyl]methylidene]-1-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
CID 66522443
(5Z)-5-[[2-(4-acetylpiperazin-1-yl)-5-nitrophenyl]methylidene]-1-(5-chloro-2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 66522234
5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-1-(2-phenylethyl)-1,3-diazinane-2,4,6-trione
CID 4974773
(5Z)-1-(3-chlorophenyl)-5-[(5-nitro-2-piperazin-1-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 66522422
1-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]ethanone
CID 2887588
5-[(5-nitro-2-piperazin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 66522336
(5Z)-1-(2-methoxyphenyl)-5-[(5-nitro-2-piperazin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 66522283
(5Z)-1-(2-fluorophenyl)-5-[(5-nitro-2-piperazin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 66522236
5-[(5-nitro-2-piperazin-4-ium-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione chloride
CID 66522335

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[2-(4-acetylpiperazin-1-yl)-5-nitrophenyl]methylidene]-1-(1-phenylethyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5Z)-5-[[2-(4-acetylpiperazin-1-yl)-5-nitrophenyl]methylidene]-1-(1-phenylethyl)-1,3-diazinane-2,4,6-trione (CID 66522573) is (5Z)-5-[[2-(4-acetylpiperazin-1-yl)-5-nitrophenyl]methylidene]-1-(1-phenylethyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5Z)-5-[[2-(4-acetylpiperazin-1-yl)-5-nitrophenyl]methylidene]-1-(1-phenylethyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5Z)-5-[[2-(4-acetylpiperazin-1-yl)-5-nitrophenyl]methylidene]-1-(1-phenylethyl)-1,3-diazinane-2,4,6-trione is CC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2/C=C2/C(=O)NC(=O)N(C(C)c3ccccc3)C2=O)CC1.
What is the InChIKey of (5Z)-5-[[2-(4-acetylpiperazin-1-yl)-5-nitrophenyl]methylidene]-1-(1-phenylethyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is FVWUQZGTWNGTJD-QNGOZBTKSA-N. The full InChI is InChI=1S/C25H25N5O6/c1-16(18-6-4-3-5-7-18)29-24(33)21(23(32)26-25(29)34)15-19-14-20(30(35)36)8-9-22(19)28-12-10-27(11-13-28)17(2)31/h3-9,14-16H,10-13H2,1-2H3,(H,26,32,34)/b21-15-.
What are the key properties of (5Z)-5-[[2-(4-acetylpiperazin-1-yl)-5-nitrophenyl]methylidene]-1-(1-phenylethyl)-1,3-diazinane-2,4,6-trione?
(5Z)-5-[[2-(4-acetylpiperazin-1-yl)-5-nitrophenyl]methylidene]-1-(1-phenylethyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 491.50 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[2-(4-acetylpiperazin-1-yl)-5-nitrophenyl]methylidene]-1-(1-phenylethyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 66522573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).