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

C23H20ClN5O6 — CID 66522469

IUPAC(5Z)-5-[[2-(4-acetylpiperazin-1-yl)-5-nitrophenyl]methylidene]-1-(2-chlorophenyl)-1,3-diazinane-2,4,6-trione
SMILESCC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2/C=C2/C(=O)NC(=O)N(c3ccccc3Cl)C2=O)CC1
InChIInChI=1S/C23H20ClN5O6/c1-14(30)26-8-10-27(11-9-26)19-7-6-16(29(34)35)12-15(19)13-17-21(31)25-23(33)28(22(17)32)20-5-3-2-4-18(20)24/h2-7,12-13H,8-11H2,1H3,(H,25,31,33)/b17-13-
InChIKeyDMSJTCCZELRRDS-LGMDPLHJSA-N
MW497.90 g/mol
LogP2.58
Rot. Bonds4

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

(5Z)-5-[[2-(4-acetylpiperazin-1-yl)-5-nitrophenyl]methylidene]-1-(2-chlorophenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 66522469) has the molecular formula C23H20ClN5O6 and a molecular weight of 497.90 g/mol. Its IUPAC name is (5Z)-5-[[2-(4-acetylpiperazin-1-yl)-5-nitrophenyl]methylidene]-1-(2-chlorophenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5Z)-5-[[2-(4-acetylpiperazin-1-yl)-5-nitrophenyl]methylidene]-1-(2-chlorophenyl)-1,3-diazinane-2,4,6-trione
PubChem CID66522469
Molecular FormulaC23H20ClN5O6
Molecular Weight497.90 g/mol
Exact Mass497.11
IUPAC Name(5Z)-5-[[2-(4-acetylpiperazin-1-yl)-5-nitrophenyl]methylidene]-1-(2-chlorophenyl)-1,3-diazinane-2,4,6-trione
SMILESCC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2/C=C2/C(=O)NC(=O)N(c3ccccc3Cl)C2=O)CC1
InChIInChI=1S/C23H20ClN5O6/c1-14(30)26-8-10-27(11-9-26)19-7-6-16(29(34)35)12-15(19)13-17-21(31)25-23(33)28(22(17)32)20-5-3-2-4-18(20)24/h2-7,12-13H,8-11H2,1H3,(H,25,31,33)/b17-13-
InChIKeyDMSJTCCZELRRDS-LGMDPLHJSA-N
XLogP2.58
TPSA133.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.90
LogP ≤ 52.58
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-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 66522237
(5Z)-5-[[2-(4-acetylpiperazin-1-yl)-5-nitrophenyl]methylidene]-1-(1-phenylethyl)-1,3-diazinane-2,4,6-trione
CID 66522573
(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
(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-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
CID 66522443
(5Z)-1-(3-chlorophenyl)-5-[(5-nitro-2-piperazin-1-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 66522422
(5Z)-1-(2-chlorophenyl)-5-[[2-(dimethylamino)-5-nitrophenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 66522205
1-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]ethanone
CID 2887588
(5Z)-1-(2-fluorophenyl)-5-[(5-nitro-2-piperazin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 66522236
(5Z)-1-(2-methoxyphenyl)-5-[(5-nitro-2-piperazin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 66522283
1-[4-(2-chloro-4-nitrophenyl)-1,4-diazepan-1-yl]ethanone
CID 4117461
(5E)-1-(2,3-dichlorophenyl)-5-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126110826

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[2-(4-acetylpiperazin-1-yl)-5-nitrophenyl]methylidene]-1-(2-chlorophenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5Z)-5-[[2-(4-acetylpiperazin-1-yl)-5-nitrophenyl]methylidene]-1-(2-chlorophenyl)-1,3-diazinane-2,4,6-trione (CID 66522469) is (5Z)-5-[[2-(4-acetylpiperazin-1-yl)-5-nitrophenyl]methylidene]-1-(2-chlorophenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5Z)-5-[[2-(4-acetylpiperazin-1-yl)-5-nitrophenyl]methylidene]-1-(2-chlorophenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5Z)-5-[[2-(4-acetylpiperazin-1-yl)-5-nitrophenyl]methylidene]-1-(2-chlorophenyl)-1,3-diazinane-2,4,6-trione is CC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2/C=C2/C(=O)NC(=O)N(c3ccccc3Cl)C2=O)CC1.
What is the InChIKey of (5Z)-5-[[2-(4-acetylpiperazin-1-yl)-5-nitrophenyl]methylidene]-1-(2-chlorophenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is DMSJTCCZELRRDS-LGMDPLHJSA-N. The full InChI is InChI=1S/C23H20ClN5O6/c1-14(30)26-8-10-27(11-9-26)19-7-6-16(29(34)35)12-15(19)13-17-21(31)25-23(33)28(22(17)32)20-5-3-2-4-18(20)24/h2-7,12-13H,8-11H2,1H3,(H,25,31,33)/b17-13-.
What are the key properties of (5Z)-5-[[2-(4-acetylpiperazin-1-yl)-5-nitrophenyl]methylidene]-1-(2-chlorophenyl)-1,3-diazinane-2,4,6-trione?
(5Z)-5-[[2-(4-acetylpiperazin-1-yl)-5-nitrophenyl]methylidene]-1-(2-chlorophenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 497.90 g/mol, XLogP of 2.58, 4 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-(2-chlorophenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 66522469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).