5-methyl-5-(3-nitrophenyl)-3-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propyl]imidazolidine-2,4-dione

C19H17N5O5S — CID 86992192

IUPAC5-methyl-5-(3-nitrophenyl)-3-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propyl]imidazolidine-2,4-dione
SMILESCC1(c2cccc([N+](=O)[O-])c2)NC(=O)N(CCCc2nc(-c3cccs3)no2)C1=O
InChIInChI=1S/C19H17N5O5S/c1-19(12-5-2-6-13(11-12)24(27)28)17(25)23(18(26)21-19)9-3-8-15-20-16(22-29-15)14-7-4-10-30-14/h2,4-7,10-11H,3,8-9H2,1H3,(H,21,26)
InChIKeyYJNLWVMIFQPMDG-UHFFFAOYSA-N
MW427.44 g/mol
LogP3.11
Rot. Bonds7

About 5-methyl-5-(3-nitrophenyl)-3-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propyl]imidazolidine-2,4-dione

5-methyl-5-(3-nitrophenyl)-3-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propyl]imidazolidine-2,4-dione (PubChem CID 86992192) has the molecular formula C19H17N5O5S and a molecular weight of 427.44 g/mol. Its IUPAC name is 5-methyl-5-(3-nitrophenyl)-3-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name5-methyl-5-(3-nitrophenyl)-3-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propyl]imidazolidine-2,4-dione
PubChem CID86992192
Molecular FormulaC19H17N5O5S
Molecular Weight427.44 g/mol
Exact Mass427.10
IUPAC Name5-methyl-5-(3-nitrophenyl)-3-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propyl]imidazolidine-2,4-dione
SMILESCC1(c2cccc([N+](=O)[O-])c2)NC(=O)N(CCCc2nc(-c3cccs3)no2)C1=O
InChIInChI=1S/C19H17N5O5S/c1-19(12-5-2-6-13(11-12)24(27)28)17(25)23(18(26)21-19)9-3-8-15-20-16(22-29-15)14-7-4-10-30-14/h2,4-7,10-11H,3,8-9H2,1H3,(H,21,26)
InChIKeyYJNLWVMIFQPMDG-UHFFFAOYSA-N
XLogP3.11
TPSA131.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.44
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-methyl-5-(3-nitrophenyl)-3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]imidazolidine-2,4-dione
CID 43075754
5-methyl-3-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3-nitrophenyl)imidazolidine-2,4-dione
CID 43075689
3-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-5-(3-nitrophenyl)imidazolidine-2,4-dione
CID 43075788
5-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propyl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 18201628
3-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-5-methyl-5-(3-nitrophenyl)imidazolidine-2,4-dione
CID 47037844
N-methyl-N-[(1S)-1-(3-nitrophenyl)ethyl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 9076794
5-ethyl-5-phenyl-3-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]imidazolidine-2,4-dione
CID 51227984
5-methyl-5-(4-nitrophenyl)-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]imidazolidine-2,4-dione
CID 78766976
4-nitro-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]benzenesulfonamide
CID 92801370
3-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5,5-diphenylimidazolidine-2,4-dione
CID 39061235
5-[4-(difluoromethoxy)phenyl]-5-methyl-3-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]imidazolidine-2,4-dione
CID 55604328
N,N-dimethyl-2-[4-methyl-4-(3-nitrophenyl)-2,5-dioxoimidazolidin-1-yl]acetamide
CID 43075598

Frequently Asked Questions

What is the IUPAC name of 5-methyl-5-(3-nitrophenyl)-3-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propyl]imidazolidine-2,4-dione?
The IUPAC name of 5-methyl-5-(3-nitrophenyl)-3-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propyl]imidazolidine-2,4-dione (CID 86992192) is 5-methyl-5-(3-nitrophenyl)-3-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propyl]imidazolidine-2,4-dione.
What is the SMILES notation for 5-methyl-5-(3-nitrophenyl)-3-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propyl]imidazolidine-2,4-dione?
The canonical SMILES for 5-methyl-5-(3-nitrophenyl)-3-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propyl]imidazolidine-2,4-dione is CC1(c2cccc([N+](=O)[O-])c2)NC(=O)N(CCCc2nc(-c3cccs3)no2)C1=O.
What is the InChIKey of 5-methyl-5-(3-nitrophenyl)-3-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propyl]imidazolidine-2,4-dione?
The InChIKey is YJNLWVMIFQPMDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O5S/c1-19(12-5-2-6-13(11-12)24(27)28)17(25)23(18(26)21-19)9-3-8-15-20-16(22-29-15)14-7-4-10-30-14/h2,4-7,10-11H,3,8-9H2,1H3,(H,21,26).
What are the key properties of 5-methyl-5-(3-nitrophenyl)-3-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propyl]imidazolidine-2,4-dione?
5-methyl-5-(3-nitrophenyl)-3-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propyl]imidazolidine-2,4-dione has a molecular weight of 427.44 g/mol, XLogP of 3.11, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-5-(3-nitrophenyl)-3-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propyl]imidazolidine-2,4-dione is sourced from PubChem (CID 86992192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).