[2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] 2-bromobenzoate

C17H12BrN3O4 — CID 7775323

IUPAC[2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] 2-bromobenzoate
SMILESO=C(COC(=O)c1ccccc1Br)Nc1nnc(-c2ccccc2)o1
InChIInChI=1S/C17H12BrN3O4/c18-13-9-5-4-8-12(13)16(23)24-10-14(22)19-17-21-20-15(25-17)11-6-2-1-3-7-11/h1-9H,10H2,(H,19,21,22)
InChIKeyDSKFDAMXQRCIQZ-UHFFFAOYSA-N
MW402.20 g/mol
LogP3.29
Rot. Bonds5

About [2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] 2-bromobenzoate

[2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] 2-bromobenzoate (PubChem CID 7775323) has the molecular formula C17H12BrN3O4 and a molecular weight of 402.20 g/mol. Its IUPAC name is [2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] 2-bromobenzoate.

Molecular Properties

Compound Name[2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] 2-bromobenzoate
PubChem CID7775323
Molecular FormulaC17H12BrN3O4
Molecular Weight402.20 g/mol
Exact Mass401.00
IUPAC Name[2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] 2-bromobenzoate
SMILESO=C(COC(=O)c1ccccc1Br)Nc1nnc(-c2ccccc2)o1
InChIInChI=1S/C17H12BrN3O4/c18-13-9-5-4-8-12(13)16(23)24-10-14(22)19-17-21-20-15(25-17)11-6-2-1-3-7-11/h1-9H,10H2,(H,19,21,22)
InChIKeyDSKFDAMXQRCIQZ-UHFFFAOYSA-N
XLogP3.29
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.20
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 7485399
N-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-5,6-dihydro-1,4-dioxine-2-carboxamide
CID 7533343
[2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 7767186
[2-Oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] 2-methylbenzoate
CID 8112872
[2-Oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] 2-[(2-fluorobenzoyl)amino]acetate
CID 24686214
[2-Oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 24686589
3-bromo-N-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 3400513
4-bromo-N-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 4106253
[2-Oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] 2-phenylacetate
CID 7874687
[2-Oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] 2-(2-chloro-6-fluorophenyl)acetate
CID 7718248
[2-Oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] 4-oxo-4-phenylbutanoate
CID 24686287
[2-Oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 24982441

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] 2-bromobenzoate?
The IUPAC name of [2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] 2-bromobenzoate (CID 7775323) is [2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] 2-bromobenzoate.
What is the SMILES notation for [2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] 2-bromobenzoate?
The canonical SMILES for [2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] 2-bromobenzoate is O=C(COC(=O)c1ccccc1Br)Nc1nnc(-c2ccccc2)o1.
What is the InChIKey of [2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] 2-bromobenzoate?
The InChIKey is DSKFDAMXQRCIQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrN3O4/c18-13-9-5-4-8-12(13)16(23)24-10-14(22)19-17-21-20-15(25-17)11-6-2-1-3-7-11/h1-9H,10H2,(H,19,21,22).
What are the key properties of [2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] 2-bromobenzoate?
[2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] 2-bromobenzoate has a molecular weight of 402.20 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] 2-bromobenzoate is sourced from PubChem (CID 7775323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).