2-methyl-2-[4-[5-methyl-6-[3-[4-[(oxetan-3-ylmethylamino)methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-yl]-2-pyridinyl]propanenitrile;4-[4-[5-methyl-6-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-pyridinyl]piperidine-4-carbonitrile;molecular hydrogen

C50H53N13O3S — CID 157397953

About 2-methyl-2-[4-[5-methyl-6-[3-[4-[(oxetan-3-ylmethylamino)methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-yl]-2-pyridinyl]propanenitrile;4-[4-[5-methyl-6-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-pyridinyl]piperidine-4-carbonitrile;molecular hydrogen

2-methyl-2-[4-[5-methyl-6-[3-[4-[(oxetan-3-ylmethylamino)methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-yl]-2-pyridinyl]propanenitrile;4-[4-[5-methyl-6-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-pyridinyl]piperidine-4-carbonitrile;molecular hydrogen (PubChem CID 157397953) has the molecular formula C50H53N13O3S and a molecular weight of 916.13 g/mol. Its IUPAC name is 2-methyl-2-[4-[5-methyl-6-[3-[4-[(oxetan-3-ylmethylamino)methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-yl]-2-pyridinyl]propanenitrile;4-[4-[5-methyl-6-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-pyridinyl]piperidine-4-carbonitrile;molecular hydrogen.

Molecular Properties

• Compound Name: 2-methyl-2-[4-[5-methyl-6-[3-[4-[(oxetan-3-ylmethylamino)methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-yl]-2-pyridinyl]propanenitrile;4-[4-[5-methyl-6-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-pyridinyl]piperidine-4-carbonitrile;molecular hydrogen
• PubChem CID: 157397953
• Molecular Formula: C50H53N13O3S
• Molecular Weight: 916.13 g/mol
• Exact Mass: 915.41
• IUPAC Name: 2-methyl-2-[4-[5-methyl-6-[3-[4-[(oxetan-3-ylmethylamino)methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-yl]-2-pyridinyl]propanenitrile;4-[4-[5-methyl-6-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-pyridinyl]piperidine-4-carbonitrile;molecular hydrogen
• SMILES: Cc1ncc(-c2ccnc(C(C)(C)C#N)c2)nc1-c1cc(-c2ccc(CNCC3COC3)cc2)no1.Cc1ncc(-c2ccnc(C3(C#N)CCNCC3)c2)nc1-c1nnc(-c2cccs2)o1.[H][H].[H][H].[H][H]
• InChI: InChI=1S/C28H28N6O2.C22H19N7OS.3H2/c1-18-27(33-24(14-32-18)22-8-9-31-26(10-22)28(2,3)17-29)25-11-23(34-36-25)21-6-4-19(5-7-21)12-30-13-20-15-35-16-20;1-14-19(21-29-28-20(30-21)17-3-2-10-31-17)27-16(12-26-14)15-4-7-25-18(11-15)22(13-23)5-8-24-9-6-22;;;/h4-11,14,20,30H,12-13,15-16H2,1-3H3;2-4,7,10-12,24H,5-6,8-9H2,1H3;3*1H
• InChIKey: BMUKUYNKZGLOAU-UHFFFAOYSA-N
• XLogP: 9.21
• TPSA: 223.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	916.13
LogP ≤ 5	9.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-[5-methyl-6-[3-[4-[(oxetan-3-ylmethylamino)methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-yl]-2-pyridinyl]propanenitrile;4-[4-[5-methyl-6-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-pyridinyl]piperidine-4-carbonitrile;molecular hydrogen?

The IUPAC name of 2-methyl-2-[4-[5-methyl-6-[3-[4-[(oxetan-3-ylmethylamino)methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-yl]-2-pyridinyl]propanenitrile;4-[4-[5-methyl-6-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-pyridinyl]piperidine-4-carbonitrile;molecular hydrogen (CID 157397953) is 2-methyl-2-[4-[5-methyl-6-[3-[4-[(oxetan-3-ylmethylamino)methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-yl]-2-pyridinyl]propanenitrile;4-[4-[5-methyl-6-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-pyridinyl]piperidine-4-carbonitrile;molecular hydrogen.

What is the SMILES notation for 2-methyl-2-[4-[5-methyl-6-[3-[4-[(oxetan-3-ylmethylamino)methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-yl]-2-pyridinyl]propanenitrile;4-[4-[5-methyl-6-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-pyridinyl]piperidine-4-carbonitrile;molecular hydrogen?

The canonical SMILES for 2-methyl-2-[4-[5-methyl-6-[3-[4-[(oxetan-3-ylmethylamino)methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-yl]-2-pyridinyl]propanenitrile;4-[4-[5-methyl-6-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-pyridinyl]piperidine-4-carbonitrile;molecular hydrogen is Cc1ncc(-c2ccnc(C(C)(C)C#N)c2)nc1-c1cc(-c2ccc(CNCC3COC3)cc2)no1.Cc1ncc(-c2ccnc(C3(C#N)CCNCC3)c2)nc1-c1nnc(-c2cccs2)o1.[H][H].[H][H].[H][H].

What is the InChIKey of 2-methyl-2-[4-[5-methyl-6-[3-[4-[(oxetan-3-ylmethylamino)methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-yl]-2-pyridinyl]propanenitrile;4-[4-[5-methyl-6-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-pyridinyl]piperidine-4-carbonitrile;molecular hydrogen?

The InChIKey is BMUKUYNKZGLOAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O2.C22H19N7OS.3H2/c1-18-27(33-24(14-32-18)22-8-9-31-26(10-22)28(2,3)17-29)25-11-23(34-36-25)21-6-4-19(5-7-21)12-30-13-20-15-35-16-20;1-14-19(21-29-28-20(30-21)17-3-2-10-31-17)27-16(12-26-14)15-4-7-25-18(11-15)22(13-23)5-8-24-9-6-22;;;/h4-11,14,20,30H,12-13,15-16H2,1-3H3;2-4,7,10-12,24H,5-6,8-9H2,1H3;3*1H.

What are the key properties of 2-methyl-2-[4-[5-methyl-6-[3-[4-[(oxetan-3-ylmethylamino)methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-yl]-2-pyridinyl]propanenitrile;4-[4-[5-methyl-6-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-pyridinyl]piperidine-4-carbonitrile;molecular hydrogen?

2-methyl-2-[4-[5-methyl-6-[3-[4-[(oxetan-3-ylmethylamino)methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-yl]-2-pyridinyl]propanenitrile;4-[4-[5-methyl-6-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-pyridinyl]piperidine-4-carbonitrile;molecular hydrogen has a molecular weight of 916.13 g/mol, XLogP of 9.21, 12 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-2-[4-[5-methyl-6-[3-[4-[(oxetan-3-ylmethylamino)methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-yl]-2-pyridinyl]propanenitrile;4-[4-[5-methyl-6-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-pyridinyl]piperidine-4-carbonitrile;molecular hydrogen is sourced from PubChem (CID 157397953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).