3-[3-(4-bromophenyl)-2H-1,2,4-oxadiazol-3-yl]-N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]propanamide

C22H23BrN6O3 — CID 91083495

IUPAC3-[3-(4-bromophenyl)-2H-1,2,4-oxadiazol-3-yl]-N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]propanamide
SMILESO=C(CCC1(c2ccc(Br)cc2)N=CON1)NCCCNc1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C22H23BrN6O3/c23-16-8-6-15(7-9-16)22(26-14-32-29-22)11-10-19(30)24-12-3-13-25-20-17-4-1-2-5-18(17)21(31)28-27-20/h1-2,4-9,14,29H,3,10-13H2,(H,24,30)(H,25,27)(H,28,31)
InChIKeyHATQBWXCTZIUSY-UHFFFAOYSA-N
MW499.37 g/mol
LogP2.80
Rot. Bonds9

About 3-[3-(4-bromophenyl)-2H-1,2,4-oxadiazol-3-yl]-N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]propanamide

3-[3-(4-bromophenyl)-2H-1,2,4-oxadiazol-3-yl]-N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]propanamide (PubChem CID 91083495) has the molecular formula C22H23BrN6O3 and a molecular weight of 499.37 g/mol. Its IUPAC name is 3-[3-(4-bromophenyl)-2H-1,2,4-oxadiazol-3-yl]-N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]propanamide.

Molecular Properties

Compound Name3-[3-(4-bromophenyl)-2H-1,2,4-oxadiazol-3-yl]-N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]propanamide
PubChem CID91083495
Molecular FormulaC22H23BrN6O3
Molecular Weight499.37 g/mol
Exact Mass498.10
IUPAC Name3-[3-(4-bromophenyl)-2H-1,2,4-oxadiazol-3-yl]-N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]propanamide
SMILESO=C(CCC1(c2ccc(Br)cc2)N=CON1)NCCCNc1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C22H23BrN6O3/c23-16-8-6-15(7-9-16)22(26-14-32-29-22)11-10-19(30)24-12-3-13-25-20-17-4-1-2-5-18(17)21(31)28-27-20/h1-2,4-9,14,29H,3,10-13H2,(H,24,30)(H,25,27)(H,28,31)
InChIKeyHATQBWXCTZIUSY-UHFFFAOYSA-N
XLogP2.80
TPSA120.50 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.37
LogP ≤ 52.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(2,3-dimethoxyphenyl)-2H-1,2,4-oxadiazol-3-yl]-N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]propanamide
CID 90848510
3-[5-(6-methoxy-3-pyridinyl)-2H-1,2,4-oxadiazol-5-yl]-N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]propanamide
CID 142666519
N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-2-phenylsulfanylacetamide
CID 20819446
5-oxo-N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-5-thiophen-2-ylpentanamide
CID 20819233
N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-3-(4-phenoxyphenyl)propanamide
CID 20819471
N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-4-phenylbut-3-enamide
CID 91248532
4-[4-[3-oxo-3-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propylamino]propyl]phenyl]benzoic acid
CID 20819178
3-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]propanamide
CID 20819045
phenyl N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]carbamate
CID 20819597
N-[4-[(4-oxo-3H-phthalazin-1-yl)amino]butyl]-3-(3-pyridin-2-yl-2,5-dihydro-1,2,4-oxadiazol-5-yl)propanamide
CID 20819549
2,2-dichloro-1-methyl-N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]cyclopropane-1-carboxamide
CID 20818805
N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)butanamide
CID 20819490

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-bromophenyl)-2H-1,2,4-oxadiazol-3-yl]-N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]propanamide?
The IUPAC name of 3-[3-(4-bromophenyl)-2H-1,2,4-oxadiazol-3-yl]-N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]propanamide (CID 91083495) is 3-[3-(4-bromophenyl)-2H-1,2,4-oxadiazol-3-yl]-N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]propanamide.
What is the SMILES notation for 3-[3-(4-bromophenyl)-2H-1,2,4-oxadiazol-3-yl]-N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]propanamide?
The canonical SMILES for 3-[3-(4-bromophenyl)-2H-1,2,4-oxadiazol-3-yl]-N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]propanamide is O=C(CCC1(c2ccc(Br)cc2)N=CON1)NCCCNc1n[nH]c(=O)c2ccccc12.
What is the InChIKey of 3-[3-(4-bromophenyl)-2H-1,2,4-oxadiazol-3-yl]-N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]propanamide?
The InChIKey is HATQBWXCTZIUSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrN6O3/c23-16-8-6-15(7-9-16)22(26-14-32-29-22)11-10-19(30)24-12-3-13-25-20-17-4-1-2-5-18(17)21(31)28-27-20/h1-2,4-9,14,29H,3,10-13H2,(H,24,30)(H,25,27)(H,28,31).
What are the key properties of 3-[3-(4-bromophenyl)-2H-1,2,4-oxadiazol-3-yl]-N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]propanamide?
3-[3-(4-bromophenyl)-2H-1,2,4-oxadiazol-3-yl]-N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]propanamide has a molecular weight of 499.37 g/mol, XLogP of 2.80, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-bromophenyl)-2H-1,2,4-oxadiazol-3-yl]-N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]propanamide is sourced from PubChem (CID 91083495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).