N-[4-[(4-oxo-3H-phthalazin-1-yl)amino]butyl]-2-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)acetamide

C21H21N7O3 — CID 20819546

IUPACN-[4-[(4-oxo-3H-phthalazin-1-yl)amino]butyl]-2-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)acetamide
SMILESO=C(Cc1nc(-c2ccccn2)no1)NCCCCNc1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C21H21N7O3/c29-17(13-18-25-20(28-31-18)16-9-3-4-10-22-16)23-11-5-6-12-24-19-14-7-1-2-8-15(14)21(30)27-26-19/h1-4,7-10H,5-6,11-13H2,(H,23,29)(H,24,26)(H,27,30)
InChIKeyPHGGZVWIENTSPB-UHFFFAOYSA-N
MW419.45 g/mol
LogP1.92
Rot. Bonds9

About N-[4-[(4-oxo-3H-phthalazin-1-yl)amino]butyl]-2-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)acetamide

N-[4-[(4-oxo-3H-phthalazin-1-yl)amino]butyl]-2-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)acetamide (PubChem CID 20819546) has the molecular formula C21H21N7O3 and a molecular weight of 419.45 g/mol. Its IUPAC name is N-[4-[(4-oxo-3H-phthalazin-1-yl)amino]butyl]-2-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)acetamide.

Molecular Properties

Compound NameN-[4-[(4-oxo-3H-phthalazin-1-yl)amino]butyl]-2-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)acetamide
PubChem CID20819546
Molecular FormulaC21H21N7O3
Molecular Weight419.45 g/mol
Exact Mass419.17
IUPAC NameN-[4-[(4-oxo-3H-phthalazin-1-yl)amino]butyl]-2-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)acetamide
SMILESO=C(Cc1nc(-c2ccccn2)no1)NCCCCNc1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C21H21N7O3/c29-17(13-18-25-20(28-31-18)16-9-3-4-10-22-16)23-11-5-6-12-24-19-14-7-1-2-8-15(14)21(30)27-26-19/h1-4,7-10H,5-6,11-13H2,(H,23,29)(H,24,26)(H,27,30)
InChIKeyPHGGZVWIENTSPB-UHFFFAOYSA-N
XLogP1.92
TPSA138.69 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.45
LogP ≤ 51.92
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
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-(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-(6-methyl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]-N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]propanamide
CID 20819001
N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-3-(3-pyrazolo[1,5-a]pyrimidin-3-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 22343340
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-[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-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]butanamide
CID 20819493
3-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]-N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]propanamide
CID 20819295
3-[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]propanamide
CID 22343338
N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-3-[3-(4-propoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 22343176
4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[2-[(4-oxo-3H-phthalazin-1-yl)amino]ethyl]butanamide
CID 20819137

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-oxo-3H-phthalazin-1-yl)amino]butyl]-2-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)acetamide?
The IUPAC name of N-[4-[(4-oxo-3H-phthalazin-1-yl)amino]butyl]-2-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)acetamide (CID 20819546) is N-[4-[(4-oxo-3H-phthalazin-1-yl)amino]butyl]-2-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)acetamide.
What is the SMILES notation for N-[4-[(4-oxo-3H-phthalazin-1-yl)amino]butyl]-2-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)acetamide?
The canonical SMILES for N-[4-[(4-oxo-3H-phthalazin-1-yl)amino]butyl]-2-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)acetamide is O=C(Cc1nc(-c2ccccn2)no1)NCCCCNc1n[nH]c(=O)c2ccccc12.
What is the InChIKey of N-[4-[(4-oxo-3H-phthalazin-1-yl)amino]butyl]-2-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)acetamide?
The InChIKey is PHGGZVWIENTSPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N7O3/c29-17(13-18-25-20(28-31-18)16-9-3-4-10-22-16)23-11-5-6-12-24-19-14-7-1-2-8-15(14)21(30)27-26-19/h1-4,7-10H,5-6,11-13H2,(H,23,29)(H,24,26)(H,27,30).
What are the key properties of N-[4-[(4-oxo-3H-phthalazin-1-yl)amino]butyl]-2-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)acetamide?
N-[4-[(4-oxo-3H-phthalazin-1-yl)amino]butyl]-2-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)acetamide has a molecular weight of 419.45 g/mol, XLogP of 1.92, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-oxo-3H-phthalazin-1-yl)amino]butyl]-2-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)acetamide is sourced from PubChem (CID 20819546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).