tert-butyl (3R)-3-methyl-4-[[2-[[6-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate

C26H32N8O3 — CID 129260439

About tert-butyl (3R)-3-methyl-4-[[2-[[6-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate

tert-butyl (3R)-3-methyl-4-[[2-[[6-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate (PubChem CID 129260439) has the molecular formula C26H32N8O3 and a molecular weight of 504.60 g/mol. Its IUPAC name is tert-butyl (3R)-3-methyl-4-[[2-[[6-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-methyl-4-[[2-[[6-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate
• PubChem CID: 129260439
• Molecular Formula: C26H32N8O3
• Molecular Weight: 504.60 g/mol
• Exact Mass: 504.26
• IUPAC Name: tert-butyl (3R)-3-methyl-4-[[2-[[6-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate
• SMILES: Cc1noc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)OC(C)(C)C)C[C@H]5C)ccn4)[nH]c3c2)n1
• InChI: InChI=1S/C26H32N8O3/c1-16-14-34(25(35)36-26(3,4)5)11-10-33(16)15-18-8-9-27-22(12-18)31-24-29-20-7-6-19(13-21(20)30-24)23-28-17(2)32-37-23/h6-9,12-13,16H,10-11,14-15H2,1-5H3,(H2,27,29,30,31)/t16-/m1/s1
• InChIKey: RZKKYYJBKQKTNF-MRXNPFEDSA-N
• XLogP: 4.50
• TPSA: 125.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.60
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-methyl-4-[[2-[[6-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl (3R)-3-methyl-4-[[2-[[6-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate (CID 129260439) is tert-butyl (3R)-3-methyl-4-[[2-[[6-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl (3R)-3-methyl-4-[[2-[[6-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl (3R)-3-methyl-4-[[2-[[6-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate is Cc1noc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)OC(C)(C)C)C[C@H]5C)ccn4)[nH]c3c2)n1.

What is the InChIKey of tert-butyl (3R)-3-methyl-4-[[2-[[6-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate?

The InChIKey is RZKKYYJBKQKTNF-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H32N8O3/c1-16-14-34(25(35)36-26(3,4)5)11-10-33(16)15-18-8-9-27-22(12-18)31-24-29-20-7-6-19(13-21(20)30-24)23-28-17(2)32-37-23/h6-9,12-13,16H,10-11,14-15H2,1-5H3,(H2,27,29,30,31)/t16-/m1/s1.

What are the key properties of tert-butyl (3R)-3-methyl-4-[[2-[[6-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate?

tert-butyl (3R)-3-methyl-4-[[2-[[6-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate has a molecular weight of 504.60 g/mol, XLogP of 4.50, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-methyl-4-[[2-[[6-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 129260439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).