[4-[3-(1,3-benzoxazol-2-yl)benzoyl]piperazin-1-yl]-[3-(4,5-dihydro-1,3-benzoxazol-2-yl)phenyl]methanone

C32H26N4O4 — CID 148848615

About [4-[3-(1,3-benzoxazol-2-yl)benzoyl]piperazin-1-yl]-[3-(4,5-dihydro-1,3-benzoxazol-2-yl)phenyl]methanone

[4-[3-(1,3-benzoxazol-2-yl)benzoyl]piperazin-1-yl]-[3-(4,5-dihydro-1,3-benzoxazol-2-yl)phenyl]methanone (PubChem CID 148848615) has the molecular formula C32H26N4O4 and a molecular weight of 530.58 g/mol. Its IUPAC name is [4-[3-(1,3-benzoxazol-2-yl)benzoyl]piperazin-1-yl]-[3-(4,5-dihydro-1,3-benzoxazol-2-yl)phenyl]methanone.

Molecular Properties

• Compound Name: [4-[3-(1,3-benzoxazol-2-yl)benzoyl]piperazin-1-yl]-[3-(4,5-dihydro-1,3-benzoxazol-2-yl)phenyl]methanone
• PubChem CID: 148848615
• Molecular Formula: C32H26N4O4
• Molecular Weight: 530.58 g/mol
• Exact Mass: 530.20
• IUPAC Name: [4-[3-(1,3-benzoxazol-2-yl)benzoyl]piperazin-1-yl]-[3-(4,5-dihydro-1,3-benzoxazol-2-yl)phenyl]methanone
• SMILES: O=C(c1cccc(-c2nc3c(o2)C=CCC3)c1)N1CCN(C(=O)c2cccc(-c3nc4ccccc4o3)c2)CC1
• InChI: InChI=1S/C32H26N4O4/c37-31(23-9-5-7-21(19-23)29-33-25-11-1-3-13-27(25)39-29)35-15-17-36(18-16-35)32(38)24-10-6-8-22(20-24)30-34-26-12-2-4-14-28(26)40-30/h1,3-11,13-14,19-20H,2,12,15-18H2
• InChIKey: OWYYZJOFYXRWSP-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 92.68 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.58
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [4-[3-(1,3-benzoxazol-2-yl)benzoyl]piperazin-1-yl]-[3-(4,5-dihydro-1,3-benzoxazol-2-yl)phenyl]methanone?

The IUPAC name of [4-[3-(1,3-benzoxazol-2-yl)benzoyl]piperazin-1-yl]-[3-(4,5-dihydro-1,3-benzoxazol-2-yl)phenyl]methanone (CID 148848615) is [4-[3-(1,3-benzoxazol-2-yl)benzoyl]piperazin-1-yl]-[3-(4,5-dihydro-1,3-benzoxazol-2-yl)phenyl]methanone.

What is the SMILES notation for [4-[3-(1,3-benzoxazol-2-yl)benzoyl]piperazin-1-yl]-[3-(4,5-dihydro-1,3-benzoxazol-2-yl)phenyl]methanone?

The canonical SMILES for [4-[3-(1,3-benzoxazol-2-yl)benzoyl]piperazin-1-yl]-[3-(4,5-dihydro-1,3-benzoxazol-2-yl)phenyl]methanone is O=C(c1cccc(-c2nc3c(o2)C=CCC3)c1)N1CCN(C(=O)c2cccc(-c3nc4ccccc4o3)c2)CC1.

What is the InChIKey of [4-[3-(1,3-benzoxazol-2-yl)benzoyl]piperazin-1-yl]-[3-(4,5-dihydro-1,3-benzoxazol-2-yl)phenyl]methanone?

The InChIKey is OWYYZJOFYXRWSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26N4O4/c37-31(23-9-5-7-21(19-23)29-33-25-11-1-3-13-27(25)39-29)35-15-17-36(18-16-35)32(38)24-10-6-8-22(20-24)30-34-26-12-2-4-14-28(26)40-30/h1,3-11,13-14,19-20H,2,12,15-18H2.

What are the key properties of [4-[3-(1,3-benzoxazol-2-yl)benzoyl]piperazin-1-yl]-[3-(4,5-dihydro-1,3-benzoxazol-2-yl)phenyl]methanone?

[4-[3-(1,3-benzoxazol-2-yl)benzoyl]piperazin-1-yl]-[3-(4,5-dihydro-1,3-benzoxazol-2-yl)phenyl]methanone has a molecular weight of 530.58 g/mol, XLogP of 5.71, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-(1,3-benzoxazol-2-yl)benzoyl]piperazin-1-yl]-[3-(4,5-dihydro-1,3-benzoxazol-2-yl)phenyl]methanone is sourced from PubChem (CID 148848615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).