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

C27H32N8O3 — CID 129245235

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

tert-butyl 4-[[2-[[6-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate (PubChem CID 129245235) has the molecular formula C27H32N8O3 and a molecular weight of 516.61 g/mol. Its IUPAC name is tert-butyl 4-[[2-[[6-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[2-[[6-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate
• PubChem CID: 129245235
• Molecular Formula: C27H32N8O3
• Molecular Weight: 516.61 g/mol
• Exact Mass: 516.26
• IUPAC Name: tert-butyl 4-[[2-[[6-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(Cc2ccnc(Nc3nc4ccc(-c5nc(C6CC6)no5)cc4[nH]3)c2)CC1
• InChI: InChI=1S/C27H32N8O3/c1-27(2,3)37-26(36)35-12-10-34(11-13-35)16-17-8-9-28-22(14-17)31-25-29-20-7-6-19(15-21(20)30-25)24-32-23(33-38-24)18-4-5-18/h6-9,14-15,18H,4-5,10-13,16H2,1-3H3,(H2,28,29,30,31)
• InChIKey: KXNXVQMPQSEVIX-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 125.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.61
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of tert-butyl 4-[[2-[[6-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate (CID 129245235) is tert-butyl 4-[[2-[[6-(3-cyclopropyl-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 4-[[2-[[6-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[2-[[6-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(Cc2ccnc(Nc3nc4ccc(-c5nc(C6CC6)no5)cc4[nH]3)c2)CC1.

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

The InChIKey is KXNXVQMPQSEVIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N8O3/c1-27(2,3)37-26(36)35-12-10-34(11-13-35)16-17-8-9-28-22(14-17)31-25-29-20-7-6-19(15-21(20)30-25)24-32-23(33-38-24)18-4-5-18/h6-9,14-15,18H,4-5,10-13,16H2,1-3H3,(H2,28,29,30,31).

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

tert-butyl 4-[[2-[[6-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate has a molecular weight of 516.61 g/mol, XLogP of 4.68, 6 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-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 129245235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).