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

C25H28N6O4 — CID 22343176

IUPACN-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-3-[3-(4-propoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
SMILESCCCOc1ccc(-c2noc(CCC(=O)NCCCNc3n[nH]c(=O)c4ccccc34)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/h3-4,6-11H,2,5,12-16H2,1H3,(H,26,32)(H,27,29)(H,30,33)
InChIKeyUVPLBDZBEGBTKS-UHFFFAOYSA-N
MW476.54 g/mol
LogP3.31
Rot. Bonds12

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

N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-3-[3-(4-propoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide (PubChem CID 22343176) has the molecular formula C25H28N6O4 and a molecular weight of 476.54 g/mol. Its IUPAC name is N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-3-[3-(4-propoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide.

Molecular Properties

Compound NameN-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-3-[3-(4-propoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
PubChem CID22343176
Molecular FormulaC25H28N6O4
Molecular Weight476.54 g/mol
Exact Mass476.22
IUPAC NameN-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-3-[3-(4-propoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
SMILESCCCOc1ccc(-c2noc(CCC(=O)NCCCNc3n[nH]c(=O)c4ccccc34)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/h3-4,6-11H,2,5,12-16H2,1H3,(H,26,32)(H,27,29)(H,30,33)
InChIKeyUVPLBDZBEGBTKS-UHFFFAOYSA-N
XLogP3.31
TPSA135.03 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.54
LogP ≤ 53.31
H-Bond Donors ≤ 53
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-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[4-[(4-oxo-3H-phthalazin-1-yl)amino]butyl]propanamide
CID 20818956
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-(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-nitrophenyl)-1,2,4-oxadiazol-5-yl]-N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]propanamide
CID 20819295
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-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[3-[(8-nitro-4-oxo-3H-phthalazin-1-yl)amino]propyl]propanamide
CID 22343350
4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[2-[(4-oxo-3H-phthalazin-1-yl)amino]ethyl]butanamide
CID 20819137
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[3-[(5-oxo-6H-pyrido[2,3-d]pyridazin-8-yl)amino]propyl]propanamide
CID 20818940
3-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]propanamide
CID 20819045

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-3-[3-(4-propoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide?
The IUPAC name of N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-3-[3-(4-propoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide (CID 22343176) is N-[3-[(4-oxo-3H-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-3H-phthalazin-1-yl)amino]propyl]-3-[3-(4-propoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide?
The canonical SMILES for N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-3-[3-(4-propoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide is CCCOc1ccc(-c2noc(CCC(=O)NCCCNc3n[nH]c(=O)c4ccccc34)n2)cc1.
What is the InChIKey of N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-3-[3-(4-propoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide?
The InChIKey is UVPLBDZBEGBTKS-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/h3-4,6-11H,2,5,12-16H2,1H3,(H,26,32)(H,27,29)(H,30,33).
What are the key properties of N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-3-[3-(4-propoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide?
N-[3-[(4-oxo-3H-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 3.31, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-3-[3-(4-propoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide is sourced from PubChem (CID 22343176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).