3-(4-methylphenyl)-5-[6-(4-piperidin-1-ylpiperidin-1-yl)pyridazin-3-yl]-1,2,4-oxadiazole

C23H28N6O — CID 53021987

IUPAC3-(4-methylphenyl)-5-[6-(4-piperidin-1-ylpiperidin-1-yl)pyridazin-3-yl]-1,2,4-oxadiazole
SMILESCc1ccc(-c2noc(-c3ccc(N4CCC(N5CCCCC5)CC4)nn3)n2)cc1
InChIInChI=1S/C23H28N6O/c1-17-5-7-18(8-6-17)22-24-23(30-27-22)20-9-10-21(26-25-20)29-15-11-19(12-16-29)28-13-3-2-4-14-28/h5-10,19H,2-4,11-16H2,1H3
InChIKeyXTTLWVXOOCHFFS-UHFFFAOYSA-N
MW404.52 g/mol
LogP3.96
Rot. Bonds4

About 3-(4-methylphenyl)-5-[6-(4-piperidin-1-ylpiperidin-1-yl)pyridazin-3-yl]-1,2,4-oxadiazole

3-(4-methylphenyl)-5-[6-(4-piperidin-1-ylpiperidin-1-yl)pyridazin-3-yl]-1,2,4-oxadiazole (PubChem CID 53021987) has the molecular formula C23H28N6O and a molecular weight of 404.52 g/mol. Its IUPAC name is 3-(4-methylphenyl)-5-[6-(4-piperidin-1-ylpiperidin-1-yl)pyridazin-3-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(4-methylphenyl)-5-[6-(4-piperidin-1-ylpiperidin-1-yl)pyridazin-3-yl]-1,2,4-oxadiazole
PubChem CID53021987
Molecular FormulaC23H28N6O
Molecular Weight404.52 g/mol
Exact Mass404.23
IUPAC Name3-(4-methylphenyl)-5-[6-(4-piperidin-1-ylpiperidin-1-yl)pyridazin-3-yl]-1,2,4-oxadiazole
SMILESCc1ccc(-c2noc(-c3ccc(N4CCC(N5CCCCC5)CC4)nn3)n2)cc1
InChIInChI=1S/C23H28N6O/c1-17-5-7-18(8-6-17)22-24-23(30-27-22)20-9-10-21(26-25-20)29-15-11-19(12-16-29)28-13-3-2-4-14-28/h5-10,19H,2-4,11-16H2,1H3
InChIKeyXTTLWVXOOCHFFS-UHFFFAOYSA-N
XLogP3.96
TPSA71.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.52
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-(4-methylphenyl)-5-(6-piperidin-1-ylpyridazin-3-yl)-1,2,4-oxadiazole
CID 53021997
5-[6-[4-(4-methoxyphenyl)piperazin-1-yl]pyridazin-3-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 53021993
ethyl 1-[6-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyridazin-3-yl]piperidine-4-carboxylate
CID 53054466
1-[6-(3-methyl-1,2,4-oxadiazol-5-yl)pyridazin-3-yl]piperidin-4-ol
CID 56770295
3-tert-butyl-6-(4-piperidin-1-ylpiperidin-1-yl)pyridazine
CID 171691198
ethyl 1-[6-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyridazin-3-yl]piperidine-3-carboxylate
CID 53054444
ethyl (3R)-1-[6-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyridazin-3-yl]piperidine-3-carboxylate
CID 95064447
3-(4-methylphenyl)-5-[6-(4-methylpiperidin-1-yl)-3-pyridinyl]-1,2,4-oxadiazole
CID 53037167
3-methyl-5-[2-(4-pyrrolidin-1-ylpiperidin-1-yl)-4-pyridinyl]-1,2,4-oxadiazole
CID 71978085
8-[6-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyridazin-3-yl]-1,4-dioxa-8-azaspiro[4.5]decane
CID 53054501
5-[6-[4-(4-fluorophenyl)piperazin-1-yl]pyridazin-3-yl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 53054502
3-(4-methylphenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)-[1,2]oxazolo[5,4-d]pyrimidine
CID 46359681

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-5-[6-(4-piperidin-1-ylpiperidin-1-yl)pyridazin-3-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-(4-methylphenyl)-5-[6-(4-piperidin-1-ylpiperidin-1-yl)pyridazin-3-yl]-1,2,4-oxadiazole (CID 53021987) is 3-(4-methylphenyl)-5-[6-(4-piperidin-1-ylpiperidin-1-yl)pyridazin-3-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(4-methylphenyl)-5-[6-(4-piperidin-1-ylpiperidin-1-yl)pyridazin-3-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(4-methylphenyl)-5-[6-(4-piperidin-1-ylpiperidin-1-yl)pyridazin-3-yl]-1,2,4-oxadiazole is Cc1ccc(-c2noc(-c3ccc(N4CCC(N5CCCCC5)CC4)nn3)n2)cc1.
What is the InChIKey of 3-(4-methylphenyl)-5-[6-(4-piperidin-1-ylpiperidin-1-yl)pyridazin-3-yl]-1,2,4-oxadiazole?
The InChIKey is XTTLWVXOOCHFFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O/c1-17-5-7-18(8-6-17)22-24-23(30-27-22)20-9-10-21(26-25-20)29-15-11-19(12-16-29)28-13-3-2-4-14-28/h5-10,19H,2-4,11-16H2,1H3.
What are the key properties of 3-(4-methylphenyl)-5-[6-(4-piperidin-1-ylpiperidin-1-yl)pyridazin-3-yl]-1,2,4-oxadiazole?
3-(4-methylphenyl)-5-[6-(4-piperidin-1-ylpiperidin-1-yl)pyridazin-3-yl]-1,2,4-oxadiazole has a molecular weight of 404.52 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-5-[6-(4-piperidin-1-ylpiperidin-1-yl)pyridazin-3-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 53021987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).