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

C32H24N4O4 — CID 121298759

IUPAC[4-[3-(1,3-benzoxazol-2-yl)benzoyl]piperazin-1-yl]-[3-(1,3-benzoxazol-2-yl)phenyl]methanone
SMILESO=C(c1cccc(-c2nc3ccccc3o2)c1)N1CCN(C(=O)c2cccc(-c3nc4ccccc4o3)c2)CC1
InChIInChI=1S/C32H24N4O4/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/h1-14,19-20H,15-18H2
InChIKeyDZHORZNGYPQCLR-UHFFFAOYSA-N
MW528.57 g/mol
LogP5.90
Rot. Bonds4

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

[4-[3-(1,3-benzoxazol-2-yl)benzoyl]piperazin-1-yl]-[3-(1,3-benzoxazol-2-yl)phenyl]methanone (PubChem CID 121298759) has the molecular formula C32H24N4O4 and a molecular weight of 528.57 g/mol. Its IUPAC name is [4-[3-(1,3-benzoxazol-2-yl)benzoyl]piperazin-1-yl]-[3-(1,3-benzoxazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[4-[3-(1,3-benzoxazol-2-yl)benzoyl]piperazin-1-yl]-[3-(1,3-benzoxazol-2-yl)phenyl]methanone
PubChem CID121298759
Molecular FormulaC32H24N4O4
Molecular Weight528.57 g/mol
Exact Mass528.18
IUPAC Name[4-[3-(1,3-benzoxazol-2-yl)benzoyl]piperazin-1-yl]-[3-(1,3-benzoxazol-2-yl)phenyl]methanone
SMILESO=C(c1cccc(-c2nc3ccccc3o2)c1)N1CCN(C(=O)c2cccc(-c3nc4ccccc4o3)c2)CC1
InChIInChI=1S/C32H24N4O4/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/h1-14,19-20H,15-18H2
InChIKeyDZHORZNGYPQCLR-UHFFFAOYSA-N
XLogP5.90
TPSA92.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.57
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[3-(1,3-benzoxazol-2-yl)benzoyl]piperazin-1-yl]-[3-(1,3-benzoxazol-2-yl)phenyl]methanone?
The IUPAC name of [4-[3-(1,3-benzoxazol-2-yl)benzoyl]piperazin-1-yl]-[3-(1,3-benzoxazol-2-yl)phenyl]methanone (CID 121298759) is [4-[3-(1,3-benzoxazol-2-yl)benzoyl]piperazin-1-yl]-[3-(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-(1,3-benzoxazol-2-yl)phenyl]methanone?
The canonical SMILES for [4-[3-(1,3-benzoxazol-2-yl)benzoyl]piperazin-1-yl]-[3-(1,3-benzoxazol-2-yl)phenyl]methanone is O=C(c1cccc(-c2nc3ccccc3o2)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-(1,3-benzoxazol-2-yl)phenyl]methanone?
The InChIKey is DZHORZNGYPQCLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24N4O4/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/h1-14,19-20H,15-18H2.
What are the key properties of [4-[3-(1,3-benzoxazol-2-yl)benzoyl]piperazin-1-yl]-[3-(1,3-benzoxazol-2-yl)phenyl]methanone?
[4-[3-(1,3-benzoxazol-2-yl)benzoyl]piperazin-1-yl]-[3-(1,3-benzoxazol-2-yl)phenyl]methanone has a molecular weight of 528.57 g/mol, XLogP of 5.90, 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-(1,3-benzoxazol-2-yl)phenyl]methanone is sourced from PubChem (CID 121298759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).