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

C25H30N8O3 — CID 129245295

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

tert-butyl 4-[[2-[[6-(5-methyl-1,3,4-oxadiazol-2-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate (PubChem CID 129245295) has the molecular formula C25H30N8O3 and a molecular weight of 490.57 g/mol. Its IUPAC name is tert-butyl 4-[[2-[[6-(5-methyl-1,3,4-oxadiazol-2-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[2-[[6-(5-methyl-1,3,4-oxadiazol-2-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate
• PubChem CID: 129245295
• Molecular Formula: C25H30N8O3
• Molecular Weight: 490.57 g/mol
• Exact Mass: 490.24
• IUPAC Name: tert-butyl 4-[[2-[[6-(5-methyl-1,3,4-oxadiazol-2-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate
• SMILES: Cc1nnc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)OC(C)(C)C)CC5)ccn4)[nH]c3c2)o1
• InChI: InChI=1S/C25H30N8O3/c1-16-30-31-22(35-16)18-5-6-19-20(14-18)28-23(27-19)29-21-13-17(7-8-26-21)15-32-9-11-33(12-10-32)24(34)36-25(2,3)4/h5-8,13-14H,9-12,15H2,1-4H3,(H2,26,27,28,29)
• InChIKey: JCXPDCSAVZHYDC-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 125.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.57
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of tert-butyl 4-[[2-[[6-(5-methyl-1,3,4-oxadiazol-2-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate (CID 129245295) is tert-butyl 4-[[2-[[6-(5-methyl-1,3,4-oxadiazol-2-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate.

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

The canonical SMILES for tert-butyl 4-[[2-[[6-(5-methyl-1,3,4-oxadiazol-2-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate is Cc1nnc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)OC(C)(C)C)CC5)ccn4)[nH]c3c2)o1.

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

The InChIKey is JCXPDCSAVZHYDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N8O3/c1-16-30-31-22(35-16)18-5-6-19-20(14-18)28-23(27-19)29-21-13-17(7-8-26-21)15-32-9-11-33(12-10-32)24(34)36-25(2,3)4/h5-8,13-14H,9-12,15H2,1-4H3,(H2,26,27,28,29).

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

tert-butyl 4-[[2-[[6-(5-methyl-1,3,4-oxadiazol-2-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate has a molecular weight of 490.57 g/mol, XLogP of 4.11, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[2-[[6-(5-methyl-1,3,4-oxadiazol-2-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 129245295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).