3-[[4-(2-bromoanilino)-1,2,5-oxadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide

C17H16BrN5O3 — CID 135458341

IUPAC3-[[4-(2-bromoanilino)-1,2,5-oxadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(Nc2nonc2Nc2ccccc2Br)c1O
InChIInChI=1S/C17H16BrN5O3/c1-23(2)17(25)10-6-5-9-13(14(10)24)20-16-15(21-26-22-16)19-12-8-4-3-7-11(12)18/h3-9,24H,1-2H3,(H,19,21)(H,20,22)
InChIKeyVQZLEZYECQBOSN-UHFFFAOYSA-N
MW418.25 g/mol
LogP3.73
Rot. Bonds5

About 3-[[4-(2-bromoanilino)-1,2,5-oxadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide

3-[[4-(2-bromoanilino)-1,2,5-oxadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide (PubChem CID 135458341) has the molecular formula C17H16BrN5O3 and a molecular weight of 418.25 g/mol. Its IUPAC name is 3-[[4-(2-bromoanilino)-1,2,5-oxadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[[4-(2-bromoanilino)-1,2,5-oxadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
PubChem CID135458341
Molecular FormulaC17H16BrN5O3
Molecular Weight418.25 g/mol
Exact Mass417.04
IUPAC Name3-[[4-(2-bromoanilino)-1,2,5-oxadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(Nc2nonc2Nc2ccccc2Br)c1O
InChIInChI=1S/C17H16BrN5O3/c1-23(2)17(25)10-6-5-9-13(14(10)24)20-16-15(21-26-22-16)19-12-8-4-3-7-11(12)18/h3-9,24H,1-2H3,(H,19,21)(H,20,22)
InChIKeyVQZLEZYECQBOSN-UHFFFAOYSA-N
XLogP3.73
TPSA103.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.25
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[[4-(2-bromoanilino)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 135458388
3-[[4-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]amino]-1,2,5-oxadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 135458331
3-(chloroamino)-2-hydroxy-N,N-dimethylbenzamide
CID 88939329
3-[[4-[[(1R)-2,2-dimethyl-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-1,2,5-oxadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 135458327
2-hydroxy-N,N-dimethyl-3-[[5-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-yl]amino]benzamide
CID 135493113
3-[[2-(2-bromoanilino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxybenzoic acid
CID 59068153
3-[(4-amino-1-oxo-1,2,5-thiadiazol-3-yl)amino]-2-hydroxy-N,N-dimethylbenzamide
CID 136594862
N,N-dimethyl-2-(2-methylanilino)benzamide
CID 11402568
3-[(4-chloro-1-methyl-2,5-dioxopyrrol-3-yl)amino]-2-hydroxy-N,N-dimethylbenzamide
CID 20795719
3-bromo-2-fluoro-N,N-dimethylbenzamide
CID 59375042
3-[[4-[[(Z)-2-ethoxypent-2-enyl]amino]-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 143076838
ethane;3-[[5-(ethylamino)-3,6-dioxo-1,2-dihydropyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;propane
CID 142262584

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-bromoanilino)-1,2,5-oxadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
The IUPAC name of 3-[[4-(2-bromoanilino)-1,2,5-oxadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide (CID 135458341) is 3-[[4-(2-bromoanilino)-1,2,5-oxadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[[4-(2-bromoanilino)-1,2,5-oxadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
The canonical SMILES for 3-[[4-(2-bromoanilino)-1,2,5-oxadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide is CN(C)C(=O)c1cccc(Nc2nonc2Nc2ccccc2Br)c1O.
What is the InChIKey of 3-[[4-(2-bromoanilino)-1,2,5-oxadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
The InChIKey is VQZLEZYECQBOSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN5O3/c1-23(2)17(25)10-6-5-9-13(14(10)24)20-16-15(21-26-22-16)19-12-8-4-3-7-11(12)18/h3-9,24H,1-2H3,(H,19,21)(H,20,22).
What are the key properties of 3-[[4-(2-bromoanilino)-1,2,5-oxadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
3-[[4-(2-bromoanilino)-1,2,5-oxadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide has a molecular weight of 418.25 g/mol, XLogP of 3.73, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-bromoanilino)-1,2,5-oxadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide is sourced from PubChem (CID 135458341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).