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

C17H16BrN5O4 — CID 135458388

IUPAC3-[[4-(2-bromoanilino)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(Nc2no[n+]([O-])c2Nc2ccccc2Br)c1O
InChIInChI=1S/C17H16BrN5O4/c1-22(2)17(25)10-6-5-9-13(14(10)24)19-15-16(23(26)27-21-15)20-12-8-4-3-7-11(12)18/h3-9,20,24H,1-2H3,(H,19,21)
InChIKeyFDSXMRVJPSWKJR-UHFFFAOYSA-N
MW434.25 g/mol
LogP2.97
Rot. Bonds5

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

3-[[4-(2-bromoanilino)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide (PubChem CID 135458388) has the molecular formula C17H16BrN5O4 and a molecular weight of 434.25 g/mol. Its IUPAC name is 3-[[4-(2-bromoanilino)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[[4-(2-bromoanilino)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
PubChem CID135458388
Molecular FormulaC17H16BrN5O4
Molecular Weight434.25 g/mol
Exact Mass433.04
IUPAC Name3-[[4-(2-bromoanilino)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(Nc2no[n+]([O-])c2Nc2ccccc2Br)c1O
InChIInChI=1S/C17H16BrN5O4/c1-22(2)17(25)10-6-5-9-13(14(10)24)19-15-16(23(26)27-21-15)20-12-8-4-3-7-11(12)18/h3-9,20,24H,1-2H3,(H,19,21)
InChIKeyFDSXMRVJPSWKJR-UHFFFAOYSA-N
XLogP2.97
TPSA117.57 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.25
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(R)-2-hydroxy-N,N-dimethyl-3-(4-(1-phenylpropylamino)-1,2,5-thiadiazol-3-ylamino)benzamide
CID 135814570
2-hydroxy-N,N-dimethyl-3-[[5-oxido-4-[[(1R)-1-phenylpropyl]amino]-1,2,5-oxadiazol-5-ium-3-yl]amino]-6-(trifluoromethyl)benzamide
CID 135458406
2-hydroxy-N,N-dimethyl-3-[[2-oxido-4-[[(1R)-1-phenylpropyl]amino]-1,2,5-oxadiazol-2-ium-3-yl]amino]-6-(trifluoromethyl)benzamide
CID 135968022
3-[[4-(2-bromoanilino)-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethyl-6-(trifluoromethyl)benzamide
CID 136097245
3-[[3-(2-bromoanilino)-5-oxo-2H-1,2,5-oxadiazol-5-ium-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 71218673
3-[[4-(2-bromo-N-hydroxyanilino)-5-oxo-2H-1,2,5-oxadiazol-5-ium-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 89383752
3-[[6-(2-bromoanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 135441325
2-hydroxy-N,N-dimethyl-3-[[4-[[(1R)-1-phenylpropyl]amino]-1,2,5-oxadiazol-3-yl]amino]benzamide
CID 135458330
3-[(4-anilino-1,2,5-oxadiazol-3-yl)amino]-2-hydroxy-N,N-dimethylbenzamide
CID 135458340
3-[[4-(2-bromoanilino)-1,2,5-oxadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 135458341
[2-hydroxy-3-[[4-[[(1R)-1-phenylpropyl]amino]-1,2,5-oxadiazol-3-yl]amino]phenyl]-pyrrolidin-1-ylmethanone
CID 135458351
[2-hydroxy-3-[[4-[[(1R)-1-phenylpropyl]amino]-1,2,5-oxadiazol-3-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 135458355

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-bromoanilino)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
The IUPAC name of 3-[[4-(2-bromoanilino)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide (CID 135458388) is 3-[[4-(2-bromoanilino)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[[4-(2-bromoanilino)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
The canonical SMILES for 3-[[4-(2-bromoanilino)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide is CN(C)C(=O)c1cccc(Nc2no[n+]([O-])c2Nc2ccccc2Br)c1O.
What is the InChIKey of 3-[[4-(2-bromoanilino)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
The InChIKey is FDSXMRVJPSWKJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN5O4/c1-22(2)17(25)10-6-5-9-13(14(10)24)19-15-16(23(26)27-21-15)20-12-8-4-3-7-11(12)18/h3-9,20,24H,1-2H3,(H,19,21).
What are the key properties of 3-[[4-(2-bromoanilino)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
3-[[4-(2-bromoanilino)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide has a molecular weight of 434.25 g/mol, XLogP of 2.97, 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)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide is sourced from PubChem (CID 135458388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).