[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-[(3-methyl-2,4,5-trioxoimidazolidin-1-yl)methyl]-propan-2-ylazanium

C17H19ClN5O4+ — CID 9241944

IUPAC[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-[(3-methyl-2,4,5-trioxoimidazolidin-1-yl)methyl]-propan-2-ylazanium
SMILESCC(C)[NH+](Cc1nnc(-c2ccc(Cl)cc2)o1)CN1C(=O)C(=O)N(C)C1=O
InChIInChI=1S/C17H18ClN5O4/c1-10(2)22(9-23-16(25)15(24)21(3)17(23)26)8-13-19-20-14(27-13)11-4-6-12(18)7-5-11/h4-7,10H,8-9H2,1-3H3/p+1
InChIKeyMYPKUWORKGJGRN-UHFFFAOYSA-O
MW392.82 g/mol
LogP0.56
Rot. Bonds6

About [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-[(3-methyl-2,4,5-trioxoimidazolidin-1-yl)methyl]-propan-2-ylazanium

[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-[(3-methyl-2,4,5-trioxoimidazolidin-1-yl)methyl]-propan-2-ylazanium (PubChem CID 9241944) has the molecular formula C17H19ClN5O4+ and a molecular weight of 392.82 g/mol. Its IUPAC name is [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-[(3-methyl-2,4,5-trioxoimidazolidin-1-yl)methyl]-propan-2-ylazanium.

Molecular Properties

Compound Name[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-[(3-methyl-2,4,5-trioxoimidazolidin-1-yl)methyl]-propan-2-ylazanium
PubChem CID9241944
Molecular FormulaC17H19ClN5O4+
Molecular Weight392.82 g/mol
Exact Mass392.11
IUPAC Name[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-[(3-methyl-2,4,5-trioxoimidazolidin-1-yl)methyl]-propan-2-ylazanium
SMILESCC(C)[NH+](Cc1nnc(-c2ccc(Cl)cc2)o1)CN1C(=O)C(=O)N(C)C1=O
InChIInChI=1S/C17H18ClN5O4/c1-10(2)22(9-23-16(25)15(24)21(3)17(23)26)8-13-19-20-14(27-13)11-4-6-12(18)7-5-11/h4-7,10H,8-9H2,1-3H3/p+1
InChIKeyMYPKUWORKGJGRN-UHFFFAOYSA-O
XLogP0.56
TPSA101.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.82
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-cyclopropyl-[(2,4,5-trioxo-3-propan-2-ylimidazolidin-1-yl)methyl]azanium
CID 9241750
(3aR,7aR)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 2540595
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-[(2-hydroxynaphthalen-1-yl)methyl]-propan-2-ylazanium
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[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926274
N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methylbutan-1-amine
CID 110652439
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2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-methylamino]propanoic acid
CID 62637417
(2R,6R)-4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2,6-dimethylmorpholine
CID 31476823
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Frequently Asked Questions

What is the IUPAC name of [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-[(3-methyl-2,4,5-trioxoimidazolidin-1-yl)methyl]-propan-2-ylazanium?
The IUPAC name of [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-[(3-methyl-2,4,5-trioxoimidazolidin-1-yl)methyl]-propan-2-ylazanium (CID 9241944) is [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-[(3-methyl-2,4,5-trioxoimidazolidin-1-yl)methyl]-propan-2-ylazanium.
What is the SMILES notation for [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-[(3-methyl-2,4,5-trioxoimidazolidin-1-yl)methyl]-propan-2-ylazanium?
The canonical SMILES for [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-[(3-methyl-2,4,5-trioxoimidazolidin-1-yl)methyl]-propan-2-ylazanium is CC(C)[NH+](Cc1nnc(-c2ccc(Cl)cc2)o1)CN1C(=O)C(=O)N(C)C1=O.
What is the InChIKey of [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-[(3-methyl-2,4,5-trioxoimidazolidin-1-yl)methyl]-propan-2-ylazanium?
The InChIKey is MYPKUWORKGJGRN-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H18ClN5O4/c1-10(2)22(9-23-16(25)15(24)21(3)17(23)26)8-13-19-20-14(27-13)11-4-6-12(18)7-5-11/h4-7,10H,8-9H2,1-3H3/p+1.
What are the key properties of [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-[(3-methyl-2,4,5-trioxoimidazolidin-1-yl)methyl]-propan-2-ylazanium?
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-[(3-methyl-2,4,5-trioxoimidazolidin-1-yl)methyl]-propan-2-ylazanium has a molecular weight of 392.82 g/mol, XLogP of 0.56, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-[(3-methyl-2,4,5-trioxoimidazolidin-1-yl)methyl]-propan-2-ylazanium is sourced from PubChem (CID 9241944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).