2-[4-[2-(1,2-benzoxazol-3-yl)acetyl]piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide

C18H22N4O4 — CID 51279113

IUPAC2-[4-[2-(1,2-benzoxazol-3-yl)acetyl]piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)C(=O)N1CCN(C(=O)Cc2noc3ccccc23)CC1
InChIInChI=1S/C18H22N4O4/c1-12(2)19-17(24)18(25)22-9-7-21(8-10-22)16(23)11-14-13-5-3-4-6-15(13)26-20-14/h3-6,12H,7-11H2,1-2H3,(H,19,24)
InChIKeySTCFRPLRYWIWCE-UHFFFAOYSA-N
MW358.40 g/mol
LogP0.57
Rot. Bonds3

About 2-[4-[2-(1,2-benzoxazol-3-yl)acetyl]piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide

2-[4-[2-(1,2-benzoxazol-3-yl)acetyl]piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide (PubChem CID 51279113) has the molecular formula C18H22N4O4 and a molecular weight of 358.40 g/mol. Its IUPAC name is 2-[4-[2-(1,2-benzoxazol-3-yl)acetyl]piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[4-[2-(1,2-benzoxazol-3-yl)acetyl]piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide
PubChem CID51279113
Molecular FormulaC18H22N4O4
Molecular Weight358.40 g/mol
Exact Mass358.16
IUPAC Name2-[4-[2-(1,2-benzoxazol-3-yl)acetyl]piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)C(=O)N1CCN(C(=O)Cc2noc3ccccc23)CC1
InChIInChI=1S/C18H22N4O4/c1-12(2)19-17(24)18(25)22-9-7-21(8-10-22)16(23)11-14-13-5-3-4-6-15(13)26-20-14/h3-6,12H,7-11H2,1-2H3,(H,19,24)
InChIKeySTCFRPLRYWIWCE-UHFFFAOYSA-N
XLogP0.57
TPSA95.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

4-[2-(1,2-benzoxazol-3-yl)acetyl]piperazine-1-carbaldehyde
CID 110850189
2-(1,2-benzoxazol-3-yl)-1-morpholin-4-ylethanone
CID 29202132
ethyl 4-[2-(1,2-benzoxazol-3-yl)acetyl]piperazine-1-carboxylate
CID 5163496
2-(1,2-benzoxazol-3-yl)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethanone
CID 46612809
2-(1,2-benzoxazol-3-yl)-N-propan-2-ylacetamide
CID 15167155
2-(1,2-benzoxazol-3-yl)-1-(4-cyclopropylidenepiperidin-1-yl)ethanone
CID 121187000
2-(1,2-benzoxazol-3-yl)-1-(1,4-thiazepan-4-yl)ethanone
CID 56813264
2-(1,2-benzoxazol-3-yl)-1-[4-(2-chlorophenyl)piperazin-1-yl]ethanone
CID 9210016
2-(1,2-benzoxazol-3-yl)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone
CID 163346761
2-(1,2-benzoxazol-3-yl)-1-[3-(methylamino)piperidin-1-yl]ethanone
CID 62534270
2-(1,2-benzoxazol-3-yl)-1-[4-(4-ethylbenzoyl)piperazin-1-yl]ethanone
CID 33168189
2-(1,2-benzoxazol-3-yl)-1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]ethanone
CID 79410823

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(1,2-benzoxazol-3-yl)acetyl]piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide?
The IUPAC name of 2-[4-[2-(1,2-benzoxazol-3-yl)acetyl]piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide (CID 51279113) is 2-[4-[2-(1,2-benzoxazol-3-yl)acetyl]piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[4-[2-(1,2-benzoxazol-3-yl)acetyl]piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide?
The canonical SMILES for 2-[4-[2-(1,2-benzoxazol-3-yl)acetyl]piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide is CC(C)NC(=O)C(=O)N1CCN(C(=O)Cc2noc3ccccc23)CC1.
What is the InChIKey of 2-[4-[2-(1,2-benzoxazol-3-yl)acetyl]piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide?
The InChIKey is STCFRPLRYWIWCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O4/c1-12(2)19-17(24)18(25)22-9-7-21(8-10-22)16(23)11-14-13-5-3-4-6-15(13)26-20-14/h3-6,12H,7-11H2,1-2H3,(H,19,24).
What are the key properties of 2-[4-[2-(1,2-benzoxazol-3-yl)acetyl]piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide?
2-[4-[2-(1,2-benzoxazol-3-yl)acetyl]piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide has a molecular weight of 358.40 g/mol, XLogP of 0.57, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(1,2-benzoxazol-3-yl)acetyl]piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide is sourced from PubChem (CID 51279113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).