[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate

C21H18Cl2N4O6 — CID 55306833

IUPAC[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate
SMILESCC(C)C(NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)OCc1nnc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C21H18Cl2N4O6/c1-11(2)18(24-19(28)13-5-8-15(23)16(9-13)27(30)31)21(29)32-10-17-25-26-20(33-17)12-3-6-14(22)7-4-12/h3-9,11,18H,10H2,1-2H3,(H,24,28)
InChIKeyJIAFAQTWIFGRBC-UHFFFAOYSA-N
MW493.30 g/mol
LogP4.45
Rot. Bonds8

About [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate

[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate (PubChem CID 55306833) has the molecular formula C21H18Cl2N4O6 and a molecular weight of 493.30 g/mol. Its IUPAC name is [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Name[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate
PubChem CID55306833
Molecular FormulaC21H18Cl2N4O6
Molecular Weight493.30 g/mol
Exact Mass492.06
IUPAC Name[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate
SMILESCC(C)C(NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)OCc1nnc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C21H18Cl2N4O6/c1-11(2)18(24-19(28)13-5-8-15(23)16(9-13)27(30)31)21(29)32-10-17-25-26-20(33-17)12-3-6-14(22)7-4-12/h3-9,11,18H,10H2,1-2H3,(H,24,28)
InChIKeyJIAFAQTWIFGRBC-UHFFFAOYSA-N
XLogP4.45
TPSA137.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.30
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(3-nitrobenzoyl)amino]propanoate
CID 55309342
(2-amino-2-oxoethyl) (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate
CID 7571686
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl (2S,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate
CID 55925878
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-ethoxy-3-nitrobenzoate
CID 9372975
(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate
CID 55941573
[(1R)-1-cyanoethyl] (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate
CID 7571695
quinolin-8-ylmethyl (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate
CID 16961237
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate
CID 55928346
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate
CID 55306858
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate
CID 55354866
4-chloro-N-[(2S)-1-(2,5-dichloroanilino)-3-methyl-1-oxobutan-2-yl]-3-nitrobenzamide
CID 60617148
methyl 4-[[2-[2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoyl]oxyacetyl]amino]benzoate
CID 55306876

Frequently Asked Questions

What is the IUPAC name of [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate?
The IUPAC name of [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate (CID 55306833) is [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate is CC(C)C(NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)OCc1nnc(-c2ccc(Cl)cc2)o1.
What is the InChIKey of [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate?
The InChIKey is JIAFAQTWIFGRBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2N4O6/c1-11(2)18(24-19(28)13-5-8-15(23)16(9-13)27(30)31)21(29)32-10-17-25-26-20(33-17)12-3-6-14(22)7-4-12/h3-9,11,18H,10H2,1-2H3,(H,24,28).
What are the key properties of [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate?
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate has a molecular weight of 493.30 g/mol, XLogP of 4.45, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 55306833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).