4-[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[4-[(4-oxo-4aH-phthalazin-1-yl)amino]butyl]butanamide

C24H24Cl2N6O3 — CID 91002925

IUPAC4-[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[4-[(4-oxo-4aH-phthalazin-1-yl)amino]butyl]butanamide
SMILESO=C(CCCc1nc(-c2cc(Cl)cc(Cl)c2)no1)NCCCCNC1=C2C=CC=CC2C(=O)N=N1
InChIInChI=1S/C24H24Cl2N6O3/c25-16-12-15(13-17(26)14-16)22-29-21(35-32-22)9-5-8-20(33)27-10-3-4-11-28-23-18-6-1-2-7-19(18)24(34)31-30-23/h1-2,6-7,12-14,19,28H,3-5,8-11H2,(H,27,33)
InChIKeyRNNCIYRTVFBXGF-UHFFFAOYSA-N
MW515.40 g/mol
LogP4.80
Rot. Bonds11

About 4-[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[4-[(4-oxo-4aH-phthalazin-1-yl)amino]butyl]butanamide

4-[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[4-[(4-oxo-4aH-phthalazin-1-yl)amino]butyl]butanamide (PubChem CID 91002925) has the molecular formula C24H24Cl2N6O3 and a molecular weight of 515.40 g/mol. Its IUPAC name is 4-[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[4-[(4-oxo-4aH-phthalazin-1-yl)amino]butyl]butanamide.

Molecular Properties

Compound Name4-[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[4-[(4-oxo-4aH-phthalazin-1-yl)amino]butyl]butanamide
PubChem CID91002925
Molecular FormulaC24H24Cl2N6O3
Molecular Weight515.40 g/mol
Exact Mass514.13
IUPAC Name4-[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[4-[(4-oxo-4aH-phthalazin-1-yl)amino]butyl]butanamide
SMILESO=C(CCCc1nc(-c2cc(Cl)cc(Cl)c2)no1)NCCCCNC1=C2C=CC=CC2C(=O)N=N1
InChIInChI=1S/C24H24Cl2N6O3/c25-16-12-15(13-17(26)14-16)22-29-21(35-32-22)9-5-8-20(33)27-10-3-4-11-28-23-18-6-1-2-7-19(18)24(34)31-30-23/h1-2,6-7,12-14,19,28H,3-5,8-11H2,(H,27,33)
InChIKeyRNNCIYRTVFBXGF-UHFFFAOYSA-N
XLogP4.80
TPSA121.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.40
LogP ≤ 54.80
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

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-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[3-[(4-oxo-4aH-phthalazin-1-yl)amino]propyl]propanamide
CID 90853501
3-[3-(3-ethylphenyl)-1,2,4-oxadiazol-5-yl]-N-[3-[(4-oxo-4aH-phthalazin-1-yl)amino]propyl]propanamide
CID 91537988
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
N-[3-[(4-oxo-4aH-phthalazin-1-yl)amino]propyl]-3-[3-(4-propoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 91576431
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-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]-N-[2-[(4-oxo-4aH-phthalazin-1-yl)amino]ethyl]propanamide
CID 91295072
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
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-[(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

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[4-[(4-oxo-4aH-phthalazin-1-yl)amino]butyl]butanamide?
The IUPAC name of 4-[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[4-[(4-oxo-4aH-phthalazin-1-yl)amino]butyl]butanamide (CID 91002925) is 4-[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[4-[(4-oxo-4aH-phthalazin-1-yl)amino]butyl]butanamide.
What is the SMILES notation for 4-[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[4-[(4-oxo-4aH-phthalazin-1-yl)amino]butyl]butanamide?
The canonical SMILES for 4-[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[4-[(4-oxo-4aH-phthalazin-1-yl)amino]butyl]butanamide is O=C(CCCc1nc(-c2cc(Cl)cc(Cl)c2)no1)NCCCCNC1=C2C=CC=CC2C(=O)N=N1.
What is the InChIKey of 4-[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[4-[(4-oxo-4aH-phthalazin-1-yl)amino]butyl]butanamide?
The InChIKey is RNNCIYRTVFBXGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24Cl2N6O3/c25-16-12-15(13-17(26)14-16)22-29-21(35-32-22)9-5-8-20(33)27-10-3-4-11-28-23-18-6-1-2-7-19(18)24(34)31-30-23/h1-2,6-7,12-14,19,28H,3-5,8-11H2,(H,27,33).
What are the key properties of 4-[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[4-[(4-oxo-4aH-phthalazin-1-yl)amino]butyl]butanamide?
4-[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[4-[(4-oxo-4aH-phthalazin-1-yl)amino]butyl]butanamide has a molecular weight of 515.40 g/mol, XLogP of 4.80, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[4-[(4-oxo-4aH-phthalazin-1-yl)amino]butyl]butanamide is sourced from PubChem (CID 91002925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).