6-[3,3-dimethyl-4-[3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]piperazin-1-yl]pyridine-3-carbonitrile;6-(3,3-dimethylpiperazin-1-yl)pyridine-3-carbonitrile;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid

C44H46N12O5 — CID 159894286

About 6-[3,3-dimethyl-4-[3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]piperazin-1-yl]pyridine-3-carbonitrile;6-(3,3-dimethylpiperazin-1-yl)pyridine-3-carbonitrile;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid

6-[3,3-dimethyl-4-[3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]piperazin-1-yl]pyridine-3-carbonitrile;6-(3,3-dimethylpiperazin-1-yl)pyridine-3-carbonitrile;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid (PubChem CID 159894286) has the molecular formula C44H46N12O5 and a molecular weight of 822.93 g/mol. Its IUPAC name is 6-[3,3-dimethyl-4-[3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]piperazin-1-yl]pyridine-3-carbonitrile;6-(3,3-dimethylpiperazin-1-yl)pyridine-3-carbonitrile;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid.

Molecular Properties

• Compound Name: 6-[3,3-dimethyl-4-[3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]piperazin-1-yl]pyridine-3-carbonitrile;6-(3,3-dimethylpiperazin-1-yl)pyridine-3-carbonitrile;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid
• PubChem CID: 159894286
• Molecular Formula: C44H46N12O5
• Molecular Weight: 822.93 g/mol
• Exact Mass: 822.37
• IUPAC Name: 6-[3,3-dimethyl-4-[3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]piperazin-1-yl]pyridine-3-carbonitrile;6-(3,3-dimethylpiperazin-1-yl)pyridine-3-carbonitrile;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid
• SMILES: CC1(C)CN(c2ccc(C#N)cn2)CCN1.Cc1nc(-c2cccc(C(=O)N3CCN(c4ccc(C#N)cn4)CC3(C)C)c2)no1.Cc1nc(-c2cccc(C(=O)O)c2)no1
• InChI: InChI=1S/C22H22N6O2.C12H16N4.C10H8N2O3/c1-15-25-20(26-30-15)17-5-4-6-18(11-17)21(29)28-10-9-27(14-22(28,2)3)19-8-7-16(12-23)13-24-19;1-12(2)9-16(6-5-15-12)11-4-3-10(7-13)8-14-11;1-6-11-9(12-15-6)7-3-2-4-8(5-7)10(13)14/h4-8,11,13H,9-10,14H2,1-3H3;3-4,8,15H,5-6,9H2,1-2H3;2-5H,1H3,(H,13,14)
• InChIKey: NVDKWIQSACMYIF-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 227.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 6
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	822.93
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 6-[3,3-dimethyl-4-[3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]piperazin-1-yl]pyridine-3-carbonitrile;6-(3,3-dimethylpiperazin-1-yl)pyridine-3-carbonitrile;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid?

The IUPAC name of 6-[3,3-dimethyl-4-[3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]piperazin-1-yl]pyridine-3-carbonitrile;6-(3,3-dimethylpiperazin-1-yl)pyridine-3-carbonitrile;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid (CID 159894286) is 6-[3,3-dimethyl-4-[3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]piperazin-1-yl]pyridine-3-carbonitrile;6-(3,3-dimethylpiperazin-1-yl)pyridine-3-carbonitrile;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid.

What is the SMILES notation for 6-[3,3-dimethyl-4-[3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]piperazin-1-yl]pyridine-3-carbonitrile;6-(3,3-dimethylpiperazin-1-yl)pyridine-3-carbonitrile;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid?

The canonical SMILES for 6-[3,3-dimethyl-4-[3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]piperazin-1-yl]pyridine-3-carbonitrile;6-(3,3-dimethylpiperazin-1-yl)pyridine-3-carbonitrile;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid is CC1(C)CN(c2ccc(C#N)cn2)CCN1.Cc1nc(-c2cccc(C(=O)N3CCN(c4ccc(C#N)cn4)CC3(C)C)c2)no1.Cc1nc(-c2cccc(C(=O)O)c2)no1.

What is the InChIKey of 6-[3,3-dimethyl-4-[3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]piperazin-1-yl]pyridine-3-carbonitrile;6-(3,3-dimethylpiperazin-1-yl)pyridine-3-carbonitrile;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid?

The InChIKey is NVDKWIQSACMYIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O2.C12H16N4.C10H8N2O3/c1-15-25-20(26-30-15)17-5-4-6-18(11-17)21(29)28-10-9-27(14-22(28,2)3)19-8-7-16(12-23)13-24-19;1-12(2)9-16(6-5-15-12)11-4-3-10(7-13)8-14-11;1-6-11-9(12-15-6)7-3-2-4-8(5-7)10(13)14/h4-8,11,13H,9-10,14H2,1-3H3;3-4,8,15H,5-6,9H2,1-2H3;2-5H,1H3,(H,13,14).

What are the key properties of 6-[3,3-dimethyl-4-[3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]piperazin-1-yl]pyridine-3-carbonitrile;6-(3,3-dimethylpiperazin-1-yl)pyridine-3-carbonitrile;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid?

6-[3,3-dimethyl-4-[3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]piperazin-1-yl]pyridine-3-carbonitrile;6-(3,3-dimethylpiperazin-1-yl)pyridine-3-carbonitrile;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid has a molecular weight of 822.93 g/mol, XLogP of 5.94, 6 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3,3-dimethyl-4-[3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]piperazin-1-yl]pyridine-3-carbonitrile;6-(3,3-dimethylpiperazin-1-yl)pyridine-3-carbonitrile;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid is sourced from PubChem (CID 159894286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).