(5E)-5-[[5-[3-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]furan-2-yl]methylidene]imidazolidine-2,4-dione

C21H22N4O4 — CID 59635525

IUPAC(5E)-5-[[5-[3-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]furan-2-yl]methylidene]imidazolidine-2,4-dione
SMILESCN1CCCN(C(=O)c2cccc(-c3ccc(/C=C4/NC(=O)NC4=O)o3)c2)CC1
InChIInChI=1S/C21H22N4O4/c1-24-8-3-9-25(11-10-24)20(27)15-5-2-4-14(12-15)18-7-6-16(29-18)13-17-19(26)23-21(28)22-17/h2,4-7,12-13H,3,8-11H2,1H3,(H2,22,23,26,28)/b17-13+
InChIKeyMLNSBXOCYDGAML-GHRIWEEISA-N
MW394.43 g/mol
LogP1.90
Rot. Bonds3

About (5E)-5-[[5-[3-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]furan-2-yl]methylidene]imidazolidine-2,4-dione

(5E)-5-[[5-[3-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]furan-2-yl]methylidene]imidazolidine-2,4-dione (PubChem CID 59635525) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is (5E)-5-[[5-[3-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]furan-2-yl]methylidene]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[[5-[3-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]furan-2-yl]methylidene]imidazolidine-2,4-dione
PubChem CID59635525
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC Name(5E)-5-[[5-[3-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]furan-2-yl]methylidene]imidazolidine-2,4-dione
SMILESCN1CCCN(C(=O)c2cccc(-c3ccc(/C=C4/NC(=O)NC4=O)o3)c2)CC1
InChIInChI=1S/C21H22N4O4/c1-24-8-3-9-25(11-10-24)20(27)15-5-2-4-14(12-15)18-7-6-16(29-18)13-17-19(26)23-21(28)22-17/h2,4-7,12-13H,3,8-11H2,1H3,(H2,22,23,26,28)/b17-13+
InChIKeyMLNSBXOCYDGAML-GHRIWEEISA-N
XLogP1.90
TPSA94.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5E)-5-[[5-[4-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]furan-2-yl]methylidene]imidazolidine-2,4-dione
CID 68613540
5-chloro-3-[[5-[3-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]furan-2-yl]methylidene]-1H-indol-2-one;hydrochloride
CID 131706461
5-chloro-3-[1-[5-[3-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]furan-2-yl]ethyl]-1,3-dihydroindol-2-one
CID 143921837
methyl 3-[5-[(Z)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]furan-2-yl]benzoate
CID 87194649
N-ethenyl-3-[5-[3-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]furan-2-yl]but-2-enamide;yttrium
CID 59635559
5-[3-(4-methylpiperidine-1-carbonyl)phenyl]furan-2-carbaldehyde
CID 169332252
5-chloro-3-[[5-[3-(3-hydroxypiperidine-1-carbonyl)phenyl]furan-2-yl]methylidene]-1H-indol-2-one
CID 72539134
cyclohexyl 3-[5-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate
CID 50887798
4-(4-methyl-1,4-diazepane-1-carbonyl)-1H-pyridin-2-one
CID 103763244
[3-(3-methylphenyl)phenyl]-(4-methylpiperazin-1-yl)methanone
CID 71690161
methyl 3-(4-methyl-1,4-diazepane-1-carbonyl)benzoate
CID 78884953
5-[3-(piperidine-1-carbonyl)phenyl]furan-2-carboxamide
CID 72884179

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[5-[3-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]furan-2-yl]methylidene]imidazolidine-2,4-dione?
The IUPAC name of (5E)-5-[[5-[3-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]furan-2-yl]methylidene]imidazolidine-2,4-dione (CID 59635525) is (5E)-5-[[5-[3-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]furan-2-yl]methylidene]imidazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[[5-[3-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]furan-2-yl]methylidene]imidazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[[5-[3-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]furan-2-yl]methylidene]imidazolidine-2,4-dione is CN1CCCN(C(=O)c2cccc(-c3ccc(/C=C4/NC(=O)NC4=O)o3)c2)CC1.
What is the InChIKey of (5E)-5-[[5-[3-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]furan-2-yl]methylidene]imidazolidine-2,4-dione?
The InChIKey is MLNSBXOCYDGAML-GHRIWEEISA-N. The full InChI is InChI=1S/C21H22N4O4/c1-24-8-3-9-25(11-10-24)20(27)15-5-2-4-14(12-15)18-7-6-16(29-18)13-17-19(26)23-21(28)22-17/h2,4-7,12-13H,3,8-11H2,1H3,(H2,22,23,26,28)/b17-13+.
What are the key properties of (5E)-5-[[5-[3-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]furan-2-yl]methylidene]imidazolidine-2,4-dione?
(5E)-5-[[5-[3-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]furan-2-yl]methylidene]imidazolidine-2,4-dione has a molecular weight of 394.43 g/mol, XLogP of 1.90, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[5-[3-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]furan-2-yl]methylidene]imidazolidine-2,4-dione is sourced from PubChem (CID 59635525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).