5-[2-[[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-2-pyridinyl]methyl]-3H-benzimidazol-5-yl]-3-cyclopropyl-1,2,4-oxadiazole

C29H28ClN7O — CID 162120481

About 5-[2-[[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-2-pyridinyl]methyl]-3H-benzimidazol-5-yl]-3-cyclopropyl-1,2,4-oxadiazole

5-[2-[[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-2-pyridinyl]methyl]-3H-benzimidazol-5-yl]-3-cyclopropyl-1,2,4-oxadiazole (PubChem CID 162120481) has the molecular formula C29H28ClN7O and a molecular weight of 526.04 g/mol. Its IUPAC name is 5-[2-[[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-2-pyridinyl]methyl]-3H-benzimidazol-5-yl]-3-cyclopropyl-1,2,4-oxadiazole.

Molecular Properties

• Compound Name: 5-[2-[[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-2-pyridinyl]methyl]-3H-benzimidazol-5-yl]-3-cyclopropyl-1,2,4-oxadiazole
• PubChem CID: 162120481
• Molecular Formula: C29H28ClN7O
• Molecular Weight: 526.04 g/mol
• Exact Mass: 525.20
• IUPAC Name: 5-[2-[[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-2-pyridinyl]methyl]-3H-benzimidazol-5-yl]-3-cyclopropyl-1,2,4-oxadiazole
• SMILES: Clc1ccccc1N1CCN(Cc2ccnc(Cc3nc4ccc(-c5nc(C6CC6)no5)cc4[nH]3)c2)CC1
• InChI: InChI=1S/C29H28ClN7O/c30-23-3-1-2-4-26(23)37-13-11-36(12-14-37)18-19-9-10-31-22(15-19)17-27-32-24-8-7-21(16-25(24)33-27)29-34-28(35-38-29)20-5-6-20/h1-4,7-10,15-16,20H,5-6,11-14,17-18H2,(H,32,33)
• InChIKey: ZHINVOLREDAWFM-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 86.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.04
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[2-[[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-2-pyridinyl]methyl]-3H-benzimidazol-5-yl]-3-cyclopropyl-1,2,4-oxadiazole?

The IUPAC name of 5-[2-[[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-2-pyridinyl]methyl]-3H-benzimidazol-5-yl]-3-cyclopropyl-1,2,4-oxadiazole (CID 162120481) is 5-[2-[[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-2-pyridinyl]methyl]-3H-benzimidazol-5-yl]-3-cyclopropyl-1,2,4-oxadiazole.

What is the SMILES notation for 5-[2-[[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-2-pyridinyl]methyl]-3H-benzimidazol-5-yl]-3-cyclopropyl-1,2,4-oxadiazole?

The canonical SMILES for 5-[2-[[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-2-pyridinyl]methyl]-3H-benzimidazol-5-yl]-3-cyclopropyl-1,2,4-oxadiazole is Clc1ccccc1N1CCN(Cc2ccnc(Cc3nc4ccc(-c5nc(C6CC6)no5)cc4[nH]3)c2)CC1.

What is the InChIKey of 5-[2-[[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-2-pyridinyl]methyl]-3H-benzimidazol-5-yl]-3-cyclopropyl-1,2,4-oxadiazole?

The InChIKey is ZHINVOLREDAWFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClN7O/c30-23-3-1-2-4-26(23)37-13-11-36(12-14-37)18-19-9-10-31-22(15-19)17-27-32-24-8-7-21(16-25(24)33-27)29-34-28(35-38-29)20-5-6-20/h1-4,7-10,15-16,20H,5-6,11-14,17-18H2,(H,32,33).

What are the key properties of 5-[2-[[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-2-pyridinyl]methyl]-3H-benzimidazol-5-yl]-3-cyclopropyl-1,2,4-oxadiazole?

5-[2-[[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-2-pyridinyl]methyl]-3H-benzimidazol-5-yl]-3-cyclopropyl-1,2,4-oxadiazole has a molecular weight of 526.04 g/mol, XLogP of 5.45, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-2-pyridinyl]methyl]-3H-benzimidazol-5-yl]-3-cyclopropyl-1,2,4-oxadiazole is sourced from PubChem (CID 162120481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).