1-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-2-[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]ethanone

C22H23N5O3 — CID 86885076

About 1-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-2-[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]ethanone

1-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-2-[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]ethanone (PubChem CID 86885076) has the molecular formula C22H23N5O3 and a molecular weight of 405.46 g/mol. Its IUPAC name is 1-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-2-[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-2-[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]ethanone
• PubChem CID: 86885076
• Molecular Formula: C22H23N5O3
• Molecular Weight: 405.46 g/mol
• Exact Mass: 405.18
• IUPAC Name: 1-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-2-[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]ethanone
• SMILES: Cc1oc(-c2ccco2)nc1CC(=O)N1CCCN(c2nc3ccccc3[nH]2)CC1
• InChI: InChI=1S/C22H23N5O3/c1-15-18(23-21(30-15)19-8-4-13-29-19)14-20(28)26-9-5-10-27(12-11-26)22-24-16-6-2-3-7-17(16)25-22/h2-4,6-8,13H,5,9-12,14H2,1H3,(H,24,25)
• InChIKey: MHVCRFLYLIPJFS-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 91.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.46
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-2-[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]ethanone?

The IUPAC name of 1-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-2-[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]ethanone (CID 86885076) is 1-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-2-[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]ethanone.

What is the SMILES notation for 1-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-2-[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]ethanone?

The canonical SMILES for 1-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-2-[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]ethanone is Cc1oc(-c2ccco2)nc1CC(=O)N1CCCN(c2nc3ccccc3[nH]2)CC1.

What is the InChIKey of 1-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-2-[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]ethanone?

The InChIKey is MHVCRFLYLIPJFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O3/c1-15-18(23-21(30-15)19-8-4-13-29-19)14-20(28)26-9-5-10-27(12-11-26)22-24-16-6-2-3-7-17(16)25-22/h2-4,6-8,13H,5,9-12,14H2,1H3,(H,24,25).

What are the key properties of 1-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-2-[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]ethanone?

1-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-2-[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]ethanone has a molecular weight of 405.46 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-2-[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]ethanone is sourced from PubChem (CID 86885076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).