1-(azepan-1-yl)-2-[1-(2-phenyl-1,3-benzoxazole-6-carbonyl)piperidin-4-yl]propan-1-one

C28H33N3O3 — CID 46378853

About 1-(azepan-1-yl)-2-[1-(2-phenyl-1,3-benzoxazole-6-carbonyl)piperidin-4-yl]propan-1-one

1-(azepan-1-yl)-2-[1-(2-phenyl-1,3-benzoxazole-6-carbonyl)piperidin-4-yl]propan-1-one (PubChem CID 46378853) has the molecular formula C28H33N3O3 and a molecular weight of 459.59 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[1-(2-phenyl-1,3-benzoxazole-6-carbonyl)piperidin-4-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-(azepan-1-yl)-2-[1-(2-phenyl-1,3-benzoxazole-6-carbonyl)piperidin-4-yl]propan-1-one
• PubChem CID: 46378853
• Molecular Formula: C28H33N3O3
• Molecular Weight: 459.59 g/mol
• Exact Mass: 459.25
• IUPAC Name: 1-(azepan-1-yl)-2-[1-(2-phenyl-1,3-benzoxazole-6-carbonyl)piperidin-4-yl]propan-1-one
• SMILES: CC(C(=O)N1CCCCCC1)C1CCN(C(=O)c2ccc3nc(-c4ccccc4)oc3c2)CC1
• InChI: InChI=1S/C28H33N3O3/c1-20(27(32)30-15-7-2-3-8-16-30)21-13-17-31(18-14-21)28(33)23-11-12-24-25(19-23)34-26(29-24)22-9-5-4-6-10-22/h4-6,9-12,19-21H,2-3,7-8,13-18H2,1H3
• InChIKey: DTNZNYCDOZDTHE-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 66.65 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.59
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-[1-(2-phenyl-1,3-benzoxazole-6-carbonyl)piperidin-4-yl]propan-1-one?

The IUPAC name of 1-(azepan-1-yl)-2-[1-(2-phenyl-1,3-benzoxazole-6-carbonyl)piperidin-4-yl]propan-1-one (CID 46378853) is 1-(azepan-1-yl)-2-[1-(2-phenyl-1,3-benzoxazole-6-carbonyl)piperidin-4-yl]propan-1-one.

What is the SMILES notation for 1-(azepan-1-yl)-2-[1-(2-phenyl-1,3-benzoxazole-6-carbonyl)piperidin-4-yl]propan-1-one?

The canonical SMILES for 1-(azepan-1-yl)-2-[1-(2-phenyl-1,3-benzoxazole-6-carbonyl)piperidin-4-yl]propan-1-one is CC(C(=O)N1CCCCCC1)C1CCN(C(=O)c2ccc3nc(-c4ccccc4)oc3c2)CC1.

What is the InChIKey of 1-(azepan-1-yl)-2-[1-(2-phenyl-1,3-benzoxazole-6-carbonyl)piperidin-4-yl]propan-1-one?

The InChIKey is DTNZNYCDOZDTHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O3/c1-20(27(32)30-15-7-2-3-8-16-30)21-13-17-31(18-14-21)28(33)23-11-12-24-25(19-23)34-26(29-24)22-9-5-4-6-10-22/h4-6,9-12,19-21H,2-3,7-8,13-18H2,1H3.

What are the key properties of 1-(azepan-1-yl)-2-[1-(2-phenyl-1,3-benzoxazole-6-carbonyl)piperidin-4-yl]propan-1-one?

1-(azepan-1-yl)-2-[1-(2-phenyl-1,3-benzoxazole-6-carbonyl)piperidin-4-yl]propan-1-one has a molecular weight of 459.59 g/mol, XLogP of 5.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(azepan-1-yl)-2-[1-(2-phenyl-1,3-benzoxazole-6-carbonyl)piperidin-4-yl]propan-1-one is sourced from PubChem (CID 46378853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).