4-[3-(3,5-dichlorophenyl)-2,3-dihydro-1,2,4-oxadiazol-5-yl]-N-[2,2-dimethyl-3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]butanamide

C25H28Cl2N6O3 — CID 20819129

IUPAC4-[3-(3,5-dichlorophenyl)-2,3-dihydro-1,2,4-oxadiazol-5-yl]-N-[2,2-dimethyl-3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]butanamide
SMILESCC(C)(CNC(=O)CCCC1=NC(c2cc(Cl)cc(Cl)c2)NO1)CNc1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C25H28Cl2N6O3/c1-25(2,14-29-23-18-6-3-4-7-19(18)24(35)32-31-23)13-28-20(34)8-5-9-21-30-22(33-36-21)15-10-16(26)12-17(27)11-15/h3-4,6-7,10-12,22,33H,5,8-9,13-14H2,1-2H3,(H,28,34)(H,29,31)(H,32,35)
InChIKeyGLXKNLYRTDAWAP-UHFFFAOYSA-N
MW531.44 g/mol
LogP4.59
Rot. Bonds10

About 4-[3-(3,5-dichlorophenyl)-2,3-dihydro-1,2,4-oxadiazol-5-yl]-N-[2,2-dimethyl-3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]butanamide

4-[3-(3,5-dichlorophenyl)-2,3-dihydro-1,2,4-oxadiazol-5-yl]-N-[2,2-dimethyl-3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]butanamide (PubChem CID 20819129) has the molecular formula C25H28Cl2N6O3 and a molecular weight of 531.44 g/mol. Its IUPAC name is 4-[3-(3,5-dichlorophenyl)-2,3-dihydro-1,2,4-oxadiazol-5-yl]-N-[2,2-dimethyl-3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]butanamide.

Molecular Properties

Compound Name4-[3-(3,5-dichlorophenyl)-2,3-dihydro-1,2,4-oxadiazol-5-yl]-N-[2,2-dimethyl-3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]butanamide
PubChem CID20819129
Molecular FormulaC25H28Cl2N6O3
Molecular Weight531.44 g/mol
Exact Mass530.16
IUPAC Name4-[3-(3,5-dichlorophenyl)-2,3-dihydro-1,2,4-oxadiazol-5-yl]-N-[2,2-dimethyl-3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]butanamide
SMILESCC(C)(CNC(=O)CCCC1=NC(c2cc(Cl)cc(Cl)c2)NO1)CNc1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C25H28Cl2N6O3/c1-25(2,14-29-23-18-6-3-4-7-19(18)24(35)32-31-23)13-28-20(34)8-5-9-21-30-22(33-36-21)15-10-16(26)12-17(27)11-15/h3-4,6-7,10-12,22,33H,5,8-9,13-14H2,1-2H3,(H,28,34)(H,29,31)(H,32,35)
InChIKeyGLXKNLYRTDAWAP-UHFFFAOYSA-N
XLogP4.59
TPSA120.50 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.44
LogP ≤ 54.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 4-[3-(3,5-dichlorophenyl)-2,3-dihydro-1,2,4-oxadiazol-5-yl]-N-[2,2-dimethyl-3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]butanamide with MolForge

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Related Compounds

4-[3-(4-methoxyphenyl)-2,3-dihydro-1,2,4-oxadiazol-5-yl]-N-[4-[(4-oxo-3H-phthalazin-1-yl)amino]butyl]butanamide
CID 20819152
1-[2,2-dimethyl-3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 20818736
4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[2-[(4-oxo-3H-phthalazin-1-yl)amino]ethyl]butanamide
CID 20819137
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
4-[4-[3-oxo-3-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propylamino]propyl]phenyl]benzoic acid
CID 20819178
5-oxo-N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-5-thiophen-2-ylpentanamide
CID 20819233
2-[(4-oxo-3H-phthalazin-1-yl)amino]acetic acid
CID 119085133
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
N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-4-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]butanamide
CID 20819493
N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-4-phenylbut-3-enamide
CID 91248532
N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)butanamide
CID 20819490
4-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]-N-[2-[(4-oxo-3H-phthalazin-1-yl)amino]ethyl]butanamide
CID 20819290

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,5-dichlorophenyl)-2,3-dihydro-1,2,4-oxadiazol-5-yl]-N-[2,2-dimethyl-3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]butanamide?
The IUPAC name of 4-[3-(3,5-dichlorophenyl)-2,3-dihydro-1,2,4-oxadiazol-5-yl]-N-[2,2-dimethyl-3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]butanamide (CID 20819129) is 4-[3-(3,5-dichlorophenyl)-2,3-dihydro-1,2,4-oxadiazol-5-yl]-N-[2,2-dimethyl-3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]butanamide.
What is the SMILES notation for 4-[3-(3,5-dichlorophenyl)-2,3-dihydro-1,2,4-oxadiazol-5-yl]-N-[2,2-dimethyl-3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]butanamide?
The canonical SMILES for 4-[3-(3,5-dichlorophenyl)-2,3-dihydro-1,2,4-oxadiazol-5-yl]-N-[2,2-dimethyl-3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]butanamide is CC(C)(CNC(=O)CCCC1=NC(c2cc(Cl)cc(Cl)c2)NO1)CNc1n[nH]c(=O)c2ccccc12.
What is the InChIKey of 4-[3-(3,5-dichlorophenyl)-2,3-dihydro-1,2,4-oxadiazol-5-yl]-N-[2,2-dimethyl-3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]butanamide?
The InChIKey is GLXKNLYRTDAWAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28Cl2N6O3/c1-25(2,14-29-23-18-6-3-4-7-19(18)24(35)32-31-23)13-28-20(34)8-5-9-21-30-22(33-36-21)15-10-16(26)12-17(27)11-15/h3-4,6-7,10-12,22,33H,5,8-9,13-14H2,1-2H3,(H,28,34)(H,29,31)(H,32,35).
What are the key properties of 4-[3-(3,5-dichlorophenyl)-2,3-dihydro-1,2,4-oxadiazol-5-yl]-N-[2,2-dimethyl-3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]butanamide?
4-[3-(3,5-dichlorophenyl)-2,3-dihydro-1,2,4-oxadiazol-5-yl]-N-[2,2-dimethyl-3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]butanamide has a molecular weight of 531.44 g/mol, XLogP of 4.59, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3,5-dichlorophenyl)-2,3-dihydro-1,2,4-oxadiazol-5-yl]-N-[2,2-dimethyl-3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]butanamide is sourced from PubChem (CID 20819129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).