4-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]-N-[2-[(4-oxo-3H-phthalazin-1-yl)amino]ethyl]butanamide

C22H21N7O5 — CID 20819290

IUPAC4-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]-N-[2-[(4-oxo-3H-phthalazin-1-yl)amino]ethyl]butanamide
SMILESO=C(CCCc1nc(-c2cccc([N+](=O)[O-])c2)no1)NCCNc1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C22H21N7O5/c30-18(23-11-12-24-21-16-7-1-2-8-17(16)22(31)27-26-21)9-4-10-19-25-20(28-34-19)14-5-3-6-15(13-14)29(32)33/h1-3,5-8,13H,4,9-12H2,(H,23,30)(H,24,26)(H,27,31)
InChIKeySFFQQEGTDVZYRB-UHFFFAOYSA-N
MW463.45 g/mol
LogP2.43
Rot. Bonds10

About 4-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]-N-[2-[(4-oxo-3H-phthalazin-1-yl)amino]ethyl]butanamide

4-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]-N-[2-[(4-oxo-3H-phthalazin-1-yl)amino]ethyl]butanamide (PubChem CID 20819290) has the molecular formula C22H21N7O5 and a molecular weight of 463.45 g/mol. Its IUPAC name is 4-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]-N-[2-[(4-oxo-3H-phthalazin-1-yl)amino]ethyl]butanamide.

Molecular Properties

Compound Name4-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]-N-[2-[(4-oxo-3H-phthalazin-1-yl)amino]ethyl]butanamide
PubChem CID20819290
Molecular FormulaC22H21N7O5
Molecular Weight463.45 g/mol
Exact Mass463.16
IUPAC Name4-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]-N-[2-[(4-oxo-3H-phthalazin-1-yl)amino]ethyl]butanamide
SMILESO=C(CCCc1nc(-c2cccc([N+](=O)[O-])c2)no1)NCCNc1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C22H21N7O5/c30-18(23-11-12-24-21-16-7-1-2-8-17(16)22(31)27-26-21)9-4-10-19-25-20(28-34-19)14-5-3-6-15(13-14)29(32)33/h1-3,5-8,13H,4,9-12H2,(H,23,30)(H,24,26)(H,27,31)
InChIKeySFFQQEGTDVZYRB-UHFFFAOYSA-N
XLogP2.43
TPSA168.94 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.45
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]-N-[2-[(4-oxo-3H-phthalazin-1-yl)amino]ethyl]butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]-N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]propanamide
CID 20819295
4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[2-[(4-oxo-3H-phthalazin-1-yl)amino]ethyl]butanamide
CID 20819137
N-[2-[(4-oxo-3H-phthalazin-1-yl)amino]ethyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide
CID 20819375
N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)butanamide
CID 20819490
N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-4-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]butanamide
CID 20819493
4-[3-(5-methyl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-5-yl]-N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]butanamide
CID 20819157
3-[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]propanamide
CID 22343338
3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[4-[(4-oxo-3H-phthalazin-1-yl)amino]butyl]propanamide
CID 20818956
3-[3-(2,3-dihydro-1-benzofuran-5-yl)-1,2,4-oxadiazol-5-yl]-N-[2-[(4-oxo-3H-phthalazin-1-yl)amino]ethyl]propanamide
CID 20818898
3-[3-(6-methyl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]-N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]propanamide
CID 20819001
3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[3-[(8-nitro-4-oxo-3H-phthalazin-1-yl)amino]propyl]propanamide
CID 22343350
5-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 43525389

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]-N-[2-[(4-oxo-3H-phthalazin-1-yl)amino]ethyl]butanamide?
The IUPAC name of 4-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]-N-[2-[(4-oxo-3H-phthalazin-1-yl)amino]ethyl]butanamide (CID 20819290) is 4-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]-N-[2-[(4-oxo-3H-phthalazin-1-yl)amino]ethyl]butanamide.
What is the SMILES notation for 4-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]-N-[2-[(4-oxo-3H-phthalazin-1-yl)amino]ethyl]butanamide?
The canonical SMILES for 4-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]-N-[2-[(4-oxo-3H-phthalazin-1-yl)amino]ethyl]butanamide is O=C(CCCc1nc(-c2cccc([N+](=O)[O-])c2)no1)NCCNc1n[nH]c(=O)c2ccccc12.
What is the InChIKey of 4-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]-N-[2-[(4-oxo-3H-phthalazin-1-yl)amino]ethyl]butanamide?
The InChIKey is SFFQQEGTDVZYRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N7O5/c30-18(23-11-12-24-21-16-7-1-2-8-17(16)22(31)27-26-21)9-4-10-19-25-20(28-34-19)14-5-3-6-15(13-14)29(32)33/h1-3,5-8,13H,4,9-12H2,(H,23,30)(H,24,26)(H,27,31).
What are the key properties of 4-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]-N-[2-[(4-oxo-3H-phthalazin-1-yl)amino]ethyl]butanamide?
4-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]-N-[2-[(4-oxo-3H-phthalazin-1-yl)amino]ethyl]butanamide has a molecular weight of 463.45 g/mol, XLogP of 2.43, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]-N-[2-[(4-oxo-3H-phthalazin-1-yl)amino]ethyl]butanamide is sourced from PubChem (CID 20819290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).