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

C25H28N6O4 — CID 91576431

IUPACN-[3-[(4-oxo-4aH-phthalazin-1-yl)amino]propyl]-3-[3-(4-propoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
SMILESCCCOc1ccc(-c2noc(CCC(=O)NCCCNC3=C4C=CC=CC4C(=O)N=N3)n2)cc1
InChIInChI=1S/C25H28N6O4/c1-2-16-34-18-10-8-17(9-11-18)23-28-22(35-31-23)13-12-21(32)26-14-5-15-27-24-19-6-3-4-7-20(19)25(33)30-29-24/h3-4,6-11,20,27H,2,5,12-16H2,1H3,(H,26,32)
InChIKeyADMGCHPPDNLLES-UHFFFAOYSA-N
MW476.54 g/mol
LogP3.50
Rot. Bonds12

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

N-[3-[(4-oxo-4aH-phthalazin-1-yl)amino]propyl]-3-[3-(4-propoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide (PubChem CID 91576431) has the molecular formula C25H28N6O4 and a molecular weight of 476.54 g/mol. Its IUPAC name is N-[3-[(4-oxo-4aH-phthalazin-1-yl)amino]propyl]-3-[3-(4-propoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide.

Molecular Properties

Compound NameN-[3-[(4-oxo-4aH-phthalazin-1-yl)amino]propyl]-3-[3-(4-propoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
PubChem CID91576431
Molecular FormulaC25H28N6O4
Molecular Weight476.54 g/mol
Exact Mass476.22
IUPAC NameN-[3-[(4-oxo-4aH-phthalazin-1-yl)amino]propyl]-3-[3-(4-propoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
SMILESCCCOc1ccc(-c2noc(CCC(=O)NCCCNC3=C4C=CC=CC4C(=O)N=N3)n2)cc1
InChIInChI=1S/C25H28N6O4/c1-2-16-34-18-10-8-17(9-11-18)23-28-22(35-31-23)13-12-21(32)26-14-5-15-27-24-19-6-3-4-7-20(19)25(33)30-29-24/h3-4,6-11,20,27H,2,5,12-16H2,1H3,(H,26,32)
InChIKeyADMGCHPPDNLLES-UHFFFAOYSA-N
XLogP3.50
TPSA131.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.54
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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
3-[3-[4-(2-morpholin-4-ylethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-N-[3-[(4-oxo-4aH-phthalazin-1-yl)amino]propyl]propanamide;hydrochloride
CID 162299669
3-[3-[4-(methanesulfonamido)phenyl]-1,2,4-oxadiazol-5-yl]-N-[3-[(4-oxo-4aH-phthalazin-1-yl)amino]propyl]propanamide
CID 90773794
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
3-[3-(3-ethylphenyl)-1,2,4-oxadiazol-5-yl]-N-[3-[(4-oxo-4aH-phthalazin-1-yl)amino]propyl]propanamide
CID 91537988
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-[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
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-(5-amino-1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]-N-[3-[(4-oxo-4aH-phthalazin-1-yl)amino]propyl]propanamide;hydrochloride
CID 162299644
N-[3-[(4-oxo-4aH-phthalazin-1-yl)amino]propyl]-4-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]butanamide
CID 91548276
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

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-oxo-4aH-phthalazin-1-yl)amino]propyl]-3-[3-(4-propoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide?
The IUPAC name of N-[3-[(4-oxo-4aH-phthalazin-1-yl)amino]propyl]-3-[3-(4-propoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide (CID 91576431) is N-[3-[(4-oxo-4aH-phthalazin-1-yl)amino]propyl]-3-[3-(4-propoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide.
What is the SMILES notation for N-[3-[(4-oxo-4aH-phthalazin-1-yl)amino]propyl]-3-[3-(4-propoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide?
The canonical SMILES for N-[3-[(4-oxo-4aH-phthalazin-1-yl)amino]propyl]-3-[3-(4-propoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide is CCCOc1ccc(-c2noc(CCC(=O)NCCCNC3=C4C=CC=CC4C(=O)N=N3)n2)cc1.
What is the InChIKey of N-[3-[(4-oxo-4aH-phthalazin-1-yl)amino]propyl]-3-[3-(4-propoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide?
The InChIKey is ADMGCHPPDNLLES-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O4/c1-2-16-34-18-10-8-17(9-11-18)23-28-22(35-31-23)13-12-21(32)26-14-5-15-27-24-19-6-3-4-7-20(19)25(33)30-29-24/h3-4,6-11,20,27H,2,5,12-16H2,1H3,(H,26,32).
What are the key properties of N-[3-[(4-oxo-4aH-phthalazin-1-yl)amino]propyl]-3-[3-(4-propoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide?
N-[3-[(4-oxo-4aH-phthalazin-1-yl)amino]propyl]-3-[3-(4-propoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide has a molecular weight of 476.54 g/mol, XLogP of 3.50, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-oxo-4aH-phthalazin-1-yl)amino]propyl]-3-[3-(4-propoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide is sourced from PubChem (CID 91576431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).