3-[3-(3-ethylphenyl)-1,2,4-oxadiazol-5-yl]-N-[3-[(4-oxo-4aH-phthalazin-1-yl)amino]propyl]propanamide

C24H26N6O3 — CID 91537988

IUPAC3-[3-(3-ethylphenyl)-1,2,4-oxadiazol-5-yl]-N-[3-[(4-oxo-4aH-phthalazin-1-yl)amino]propyl]propanamide
SMILESCCc1cccc(-c2noc(CCC(=O)NCCCNC3=C4C=CC=CC4C(=O)N=N3)n2)c1
InChIInChI=1S/C24H26N6O3/c1-2-16-7-5-8-17(15-16)22-27-21(33-30-22)12-11-20(31)25-13-6-14-26-23-18-9-3-4-10-19(18)24(32)29-28-23/h3-5,7-10,15,19,26H,2,6,11-14H2,1H3,(H,25,31)
InChIKeyZLMDXWMKGFLTAX-UHFFFAOYSA-N
MW446.51 g/mol
LogP3.27
Rot. Bonds10

About 3-[3-(3-ethylphenyl)-1,2,4-oxadiazol-5-yl]-N-[3-[(4-oxo-4aH-phthalazin-1-yl)amino]propyl]propanamide

3-[3-(3-ethylphenyl)-1,2,4-oxadiazol-5-yl]-N-[3-[(4-oxo-4aH-phthalazin-1-yl)amino]propyl]propanamide (PubChem CID 91537988) has the molecular formula C24H26N6O3 and a molecular weight of 446.51 g/mol. Its IUPAC name is 3-[3-(3-ethylphenyl)-1,2,4-oxadiazol-5-yl]-N-[3-[(4-oxo-4aH-phthalazin-1-yl)amino]propyl]propanamide.

Molecular Properties

Compound Name3-[3-(3-ethylphenyl)-1,2,4-oxadiazol-5-yl]-N-[3-[(4-oxo-4aH-phthalazin-1-yl)amino]propyl]propanamide
PubChem CID91537988
Molecular FormulaC24H26N6O3
Molecular Weight446.51 g/mol
Exact Mass446.21
IUPAC Name3-[3-(3-ethylphenyl)-1,2,4-oxadiazol-5-yl]-N-[3-[(4-oxo-4aH-phthalazin-1-yl)amino]propyl]propanamide
SMILESCCc1cccc(-c2noc(CCC(=O)NCCCNC3=C4C=CC=CC4C(=O)N=N3)n2)c1
InChIInChI=1S/C24H26N6O3/c1-2-16-7-5-8-17(15-16)22-27-21(33-30-22)12-11-20(31)25-13-6-14-26-23-18-9-3-4-10-19(18)24(32)29-28-23/h3-5,7-10,15,19,26H,2,6,11-14H2,1H3,(H,25,31)
InChIKeyZLMDXWMKGFLTAX-UHFFFAOYSA-N
XLogP3.27
TPSA121.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 53.27
H-Bond Donors ≤ 52
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-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[3-[(4-oxo-4aH-phthalazin-1-yl)amino]propyl]propanamide
CID 90853501
N-[3-[(4-oxo-4aH-phthalazin-1-yl)amino]propyl]-4-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]butanamide
CID 91548276
N-[3-[(4-oxo-4aH-phthalazin-1-yl)amino]propyl]-3-[3-(4-propoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 91576431
3-[3-[4-(methanesulfonamido)phenyl]-1,2,4-oxadiazol-5-yl]-N-[3-[(4-oxo-4aH-phthalazin-1-yl)amino]propyl]propanamide
CID 90773794
N-[3-[(4-oxo-4aH-phthalazin-1-yl)amino]propyl]-3-[3-[5-(propanoylamino)thiophen-3-yl]-1,2,4-oxadiazol-5-yl]propanamide
CID 91435045
3-[3-[6-(dimethylamino)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]-N-[3-[(4-oxo-4aH-phthalazin-1-yl)amino]propyl]propanamide;hydrochloride
CID 162293229
4-[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[4-[(4-oxo-4aH-phthalazin-1-yl)amino]butyl]butanamide
CID 91002925
3-[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-[3-[(4-oxo-4aH-phthalazin-1-yl)amino]propyl]propanamide
CID 91372283
3-[3-[1-(2-ethoxyethyl)pyrrol-2-yl]-1,2,4-oxadiazol-5-yl]-N-[3-[(4-oxo-4aH-phthalazin-1-yl)amino]propyl]propanamide;hydrochloride
CID 162292250
3-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]-N-[2-[(4-oxo-4aH-phthalazin-1-yl)amino]ethyl]propanamide
CID 91295072
N-[2,2-dimethyl-3-[(4-oxo-4aH-phthalazin-1-yl)amino]propyl]-3-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 91269483
benzyl N-[5-[5-[3-oxo-3-[3-[(4-oxo-4aH-phthalazin-1-yl)amino]propylamino]propyl]-1,2,4-oxadiazol-3-yl]thiophen-2-yl]carbamate
CID 91461658

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-ethylphenyl)-1,2,4-oxadiazol-5-yl]-N-[3-[(4-oxo-4aH-phthalazin-1-yl)amino]propyl]propanamide?
The IUPAC name of 3-[3-(3-ethylphenyl)-1,2,4-oxadiazol-5-yl]-N-[3-[(4-oxo-4aH-phthalazin-1-yl)amino]propyl]propanamide (CID 91537988) is 3-[3-(3-ethylphenyl)-1,2,4-oxadiazol-5-yl]-N-[3-[(4-oxo-4aH-phthalazin-1-yl)amino]propyl]propanamide.
What is the SMILES notation for 3-[3-(3-ethylphenyl)-1,2,4-oxadiazol-5-yl]-N-[3-[(4-oxo-4aH-phthalazin-1-yl)amino]propyl]propanamide?
The canonical SMILES for 3-[3-(3-ethylphenyl)-1,2,4-oxadiazol-5-yl]-N-[3-[(4-oxo-4aH-phthalazin-1-yl)amino]propyl]propanamide is CCc1cccc(-c2noc(CCC(=O)NCCCNC3=C4C=CC=CC4C(=O)N=N3)n2)c1.
What is the InChIKey of 3-[3-(3-ethylphenyl)-1,2,4-oxadiazol-5-yl]-N-[3-[(4-oxo-4aH-phthalazin-1-yl)amino]propyl]propanamide?
The InChIKey is ZLMDXWMKGFLTAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O3/c1-2-16-7-5-8-17(15-16)22-27-21(33-30-22)12-11-20(31)25-13-6-14-26-23-18-9-3-4-10-19(18)24(32)29-28-23/h3-5,7-10,15,19,26H,2,6,11-14H2,1H3,(H,25,31).
What are the key properties of 3-[3-(3-ethylphenyl)-1,2,4-oxadiazol-5-yl]-N-[3-[(4-oxo-4aH-phthalazin-1-yl)amino]propyl]propanamide?
3-[3-(3-ethylphenyl)-1,2,4-oxadiazol-5-yl]-N-[3-[(4-oxo-4aH-phthalazin-1-yl)amino]propyl]propanamide has a molecular weight of 446.51 g/mol, XLogP of 3.27, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-ethylphenyl)-1,2,4-oxadiazol-5-yl]-N-[3-[(4-oxo-4aH-phthalazin-1-yl)amino]propyl]propanamide is sourced from PubChem (CID 91537988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).