N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]-4-[3-(3-piperazin-1-ylpropyl)-1,2,4-oxadiazol-5-yl]benzamide

C29H36N8O2 — CID 167508264

About N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]-4-[3-(3-piperazin-1-ylpropyl)-1,2,4-oxadiazol-5-yl]benzamide

N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]-4-[3-(3-piperazin-1-ylpropyl)-1,2,4-oxadiazol-5-yl]benzamide (PubChem CID 167508264) has the molecular formula C29H36N8O2 and a molecular weight of 528.66 g/mol. Its IUPAC name is N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]-4-[3-(3-piperazin-1-ylpropyl)-1,2,4-oxadiazol-5-yl]benzamide.

Molecular Properties

• Compound Name: N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]-4-[3-(3-piperazin-1-ylpropyl)-1,2,4-oxadiazol-5-yl]benzamide
• PubChem CID: 167508264
• Molecular Formula: C29H36N8O2
• Molecular Weight: 528.66 g/mol
• Exact Mass: 528.30
• IUPAC Name: N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]-4-[3-(3-piperazin-1-ylpropyl)-1,2,4-oxadiazol-5-yl]benzamide
• SMILES: C[C@H]1CCCN1Cc1nc2ccc(NC(=O)c3ccc(-c4nc(CCCN5CCNCC5)no4)cc3)cc2[nH]1
• InChI: InChI=1S/C29H36N8O2/c1-20-4-2-15-37(20)19-27-32-24-11-10-23(18-25(24)33-27)31-28(38)21-6-8-22(9-7-21)29-34-26(35-39-29)5-3-14-36-16-12-30-13-17-36/h6-11,18,20,30H,2-5,12-17,19H2,1H3,(H,31,38)(H,32,33)/t20-/m0/s1
• InChIKey: DMILUBDHGRSDBT-FQEVSTJZSA-N
• XLogP: 3.69
• TPSA: 115.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.66
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]-4-[3-(3-piperazin-1-ylpropyl)-1,2,4-oxadiazol-5-yl]benzamide?

The IUPAC name of N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]-4-[3-(3-piperazin-1-ylpropyl)-1,2,4-oxadiazol-5-yl]benzamide (CID 167508264) is N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]-4-[3-(3-piperazin-1-ylpropyl)-1,2,4-oxadiazol-5-yl]benzamide.

What is the SMILES notation for N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]-4-[3-(3-piperazin-1-ylpropyl)-1,2,4-oxadiazol-5-yl]benzamide?

The canonical SMILES for N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]-4-[3-(3-piperazin-1-ylpropyl)-1,2,4-oxadiazol-5-yl]benzamide is C[C@H]1CCCN1Cc1nc2ccc(NC(=O)c3ccc(-c4nc(CCCN5CCNCC5)no4)cc3)cc2[nH]1.

What is the InChIKey of N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]-4-[3-(3-piperazin-1-ylpropyl)-1,2,4-oxadiazol-5-yl]benzamide?

The InChIKey is DMILUBDHGRSDBT-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H36N8O2/c1-20-4-2-15-37(20)19-27-32-24-11-10-23(18-25(24)33-27)31-28(38)21-6-8-22(9-7-21)29-34-26(35-39-29)5-3-14-36-16-12-30-13-17-36/h6-11,18,20,30H,2-5,12-17,19H2,1H3,(H,31,38)(H,32,33)/t20-/m0/s1.

What are the key properties of N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]-4-[3-(3-piperazin-1-ylpropyl)-1,2,4-oxadiazol-5-yl]benzamide?

N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]-4-[3-(3-piperazin-1-ylpropyl)-1,2,4-oxadiazol-5-yl]benzamide has a molecular weight of 528.66 g/mol, XLogP of 3.69, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]-4-[3-(3-piperazin-1-ylpropyl)-1,2,4-oxadiazol-5-yl]benzamide is sourced from PubChem (CID 167508264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).