N-[3-(azepan-1-yl)propyl]-3-[[3-(4-methylphenyl)-6-oxopyridazin-1-yl]methyl]-1,2,4-oxadiazole-5-carboxamide

C24H30N6O3 — CID 46393489

IUPACN-[3-(azepan-1-yl)propyl]-3-[[3-(4-methylphenyl)-6-oxopyridazin-1-yl]methyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCc1ccc(-c2ccc(=O)n(Cc3noc(C(=O)NCCCN4CCCCCC4)n3)n2)cc1
InChIInChI=1S/C24H30N6O3/c1-18-7-9-19(10-8-18)20-11-12-22(31)30(27-20)17-21-26-24(33-28-21)23(32)25-13-6-16-29-14-4-2-3-5-15-29/h7-12H,2-6,13-17H2,1H3,(H,25,32)
InChIKeyZKTYLCQUWWUVAX-UHFFFAOYSA-N
MW450.54 g/mol
LogP2.65
Rot. Bonds8

About N-[3-(azepan-1-yl)propyl]-3-[[3-(4-methylphenyl)-6-oxopyridazin-1-yl]methyl]-1,2,4-oxadiazole-5-carboxamide

N-[3-(azepan-1-yl)propyl]-3-[[3-(4-methylphenyl)-6-oxopyridazin-1-yl]methyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 46393489) has the molecular formula C24H30N6O3 and a molecular weight of 450.54 g/mol. Its IUPAC name is N-[3-(azepan-1-yl)propyl]-3-[[3-(4-methylphenyl)-6-oxopyridazin-1-yl]methyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-(azepan-1-yl)propyl]-3-[[3-(4-methylphenyl)-6-oxopyridazin-1-yl]methyl]-1,2,4-oxadiazole-5-carboxamide
PubChem CID46393489
Molecular FormulaC24H30N6O3
Molecular Weight450.54 g/mol
Exact Mass450.24
IUPAC NameN-[3-(azepan-1-yl)propyl]-3-[[3-(4-methylphenyl)-6-oxopyridazin-1-yl]methyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCc1ccc(-c2ccc(=O)n(Cc3noc(C(=O)NCCCN4CCCCCC4)n3)n2)cc1
InChIInChI=1S/C24H30N6O3/c1-18-7-9-19(10-8-18)20-11-12-22(31)30(27-20)17-21-26-24(33-28-21)23(32)25-13-6-16-29-14-4-2-3-5-15-29/h7-12H,2-6,13-17H2,1H3,(H,25,32)
InChIKeyZKTYLCQUWWUVAX-UHFFFAOYSA-N
XLogP2.65
TPSA106.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 52.65
H-Bond Donors ≤ 51
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)-6-oxopyridazin-1-yl]methyl]-N-[3-(3-methylpiperidin-1-yl)propyl]-1,2,4-oxadiazole-5-carboxamide
CID 50836496
3-[[3-(4-methylphenyl)-6-oxopyridazin-1-yl]methyl]-N-(2-phenylethyl)-1,2,4-oxadiazole-5-carboxamide
CID 50836657
3-[[3-(4-methylphenyl)-6-oxopyridazin-1-yl]methyl]-N-(2-thiophen-2-ylethyl)-1,2,4-oxadiazole-5-carboxamide
CID 46393492
N-[2-(diethylamino)ethyl]-3-[(6-oxo-3-phenylpyridazin-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 46393453
N-cyclohexyl-3-[[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]methyl]-1,2,4-oxadiazole-5-carboxamide
CID 50836384
N-[(2R)-1-(furan-2-yl)propan-2-yl]-3-[[3-(4-methylphenyl)-6-oxopyridazin-1-yl]methyl]-1,2,4-oxadiazole-5-carboxamide
CID 92884725
3-[2-(4-methylphenyl)sulfonylethyl]-N-(2-pyrrolidin-1-ylethyl)-1,2,4-oxadiazole-5-carboxamide
CID 53133810
2-[[5-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1,2,4-oxadiazol-3-yl]methyl]-6-(4-methylphenyl)pyridazin-3-one
CID 50836492
ethyl N-[3-[[6-oxo-3-[4-(3-pyrrolidin-1-ylpropylcarbamoyl)phenyl]pyridazin-1-yl]methyl]phenyl]carbamate
CID 59406671
3-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-(3-piperidin-1-ylpropyl)propanamide
CID 3617292
N-[3-(azepan-1-yl)propyl]-3-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]propanamide
CID 3240872
3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(3-morpholin-4-ylpropyl)-1,2,4-oxadiazole-5-carboxamide
CID 17083026

Frequently Asked Questions

What is the IUPAC name of N-[3-(azepan-1-yl)propyl]-3-[[3-(4-methylphenyl)-6-oxopyridazin-1-yl]methyl]-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of N-[3-(azepan-1-yl)propyl]-3-[[3-(4-methylphenyl)-6-oxopyridazin-1-yl]methyl]-1,2,4-oxadiazole-5-carboxamide (CID 46393489) is N-[3-(azepan-1-yl)propyl]-3-[[3-(4-methylphenyl)-6-oxopyridazin-1-yl]methyl]-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for N-[3-(azepan-1-yl)propyl]-3-[[3-(4-methylphenyl)-6-oxopyridazin-1-yl]methyl]-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for N-[3-(azepan-1-yl)propyl]-3-[[3-(4-methylphenyl)-6-oxopyridazin-1-yl]methyl]-1,2,4-oxadiazole-5-carboxamide is Cc1ccc(-c2ccc(=O)n(Cc3noc(C(=O)NCCCN4CCCCCC4)n3)n2)cc1.
What is the InChIKey of N-[3-(azepan-1-yl)propyl]-3-[[3-(4-methylphenyl)-6-oxopyridazin-1-yl]methyl]-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is ZKTYLCQUWWUVAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O3/c1-18-7-9-19(10-8-18)20-11-12-22(31)30(27-20)17-21-26-24(33-28-21)23(32)25-13-6-16-29-14-4-2-3-5-15-29/h7-12H,2-6,13-17H2,1H3,(H,25,32).
What are the key properties of N-[3-(azepan-1-yl)propyl]-3-[[3-(4-methylphenyl)-6-oxopyridazin-1-yl]methyl]-1,2,4-oxadiazole-5-carboxamide?
N-[3-(azepan-1-yl)propyl]-3-[[3-(4-methylphenyl)-6-oxopyridazin-1-yl]methyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 450.54 g/mol, XLogP of 2.65, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(azepan-1-yl)propyl]-3-[[3-(4-methylphenyl)-6-oxopyridazin-1-yl]methyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 46393489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).