1-(1,3-benzoxazol-2-yl)-2-[4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]piperazin-1-yl]ethanone

C22H20N4O4 — CID 12701949

IUPAC1-(1,3-benzoxazol-2-yl)-2-[4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]piperazin-1-yl]ethanone
SMILESO=C(CN1CCN(CC(=O)c2nc3ccccc3o2)CC1)c1nc2ccccc2o1
InChIInChI=1S/C22H20N4O4/c27-17(21-23-15-5-1-3-7-19(15)29-21)13-25-9-11-26(12-10-25)14-18(28)22-24-16-6-2-4-8-20(16)30-22/h1-8H,9-14H2
InChIKeyIHLFSQGUMAWMFJ-UHFFFAOYSA-N
MW404.43 g/mol
LogP2.65
Rot. Bonds6

About 1-(1,3-benzoxazol-2-yl)-2-[4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]piperazin-1-yl]ethanone

1-(1,3-benzoxazol-2-yl)-2-[4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]piperazin-1-yl]ethanone (PubChem CID 12701949) has the molecular formula C22H20N4O4 and a molecular weight of 404.43 g/mol. Its IUPAC name is 1-(1,3-benzoxazol-2-yl)-2-[4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-(1,3-benzoxazol-2-yl)-2-[4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]piperazin-1-yl]ethanone
PubChem CID12701949
Molecular FormulaC22H20N4O4
Molecular Weight404.43 g/mol
Exact Mass404.15
IUPAC Name1-(1,3-benzoxazol-2-yl)-2-[4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]piperazin-1-yl]ethanone
SMILESO=C(CN1CCN(CC(=O)c2nc3ccccc3o2)CC1)c1nc2ccccc2o1
InChIInChI=1S/C22H20N4O4/c27-17(21-23-15-5-1-3-7-19(15)29-21)13-25-9-11-26(12-10-25)14-18(28)22-24-16-6-2-4-8-20(16)30-22/h1-8H,9-14H2
InChIKeyIHLFSQGUMAWMFJ-UHFFFAOYSA-N
XLogP2.65
TPSA92.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-(1,3-benzoxazol-2-yl)-2-[4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]piperazin-1-yl]ethanone with MolForge

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Related Compounds

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[5-(1,3-benzoxazol-2-yl)-5-oxopentyl] carbamate
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[4-(1,3-benzoxazol-2-ylmethyl)piperazin-1-yl]-cyclopentylmethanone
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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzoxazol-2-yl)-2-[4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-(1,3-benzoxazol-2-yl)-2-[4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]piperazin-1-yl]ethanone (CID 12701949) is 1-(1,3-benzoxazol-2-yl)-2-[4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-(1,3-benzoxazol-2-yl)-2-[4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-(1,3-benzoxazol-2-yl)-2-[4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]piperazin-1-yl]ethanone is O=C(CN1CCN(CC(=O)c2nc3ccccc3o2)CC1)c1nc2ccccc2o1.
What is the InChIKey of 1-(1,3-benzoxazol-2-yl)-2-[4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]piperazin-1-yl]ethanone?
The InChIKey is IHLFSQGUMAWMFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O4/c27-17(21-23-15-5-1-3-7-19(15)29-21)13-25-9-11-26(12-10-25)14-18(28)22-24-16-6-2-4-8-20(16)30-22/h1-8H,9-14H2.
What are the key properties of 1-(1,3-benzoxazol-2-yl)-2-[4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]piperazin-1-yl]ethanone?
1-(1,3-benzoxazol-2-yl)-2-[4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]piperazin-1-yl]ethanone has a molecular weight of 404.43 g/mol, XLogP of 2.65, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzoxazol-2-yl)-2-[4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 12701949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).