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

C21H28N4O4 — CID 35609884

IUPAC3-[2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
SMILESO=C(CN1CCN(C(=O)Cn2c(=O)oc3ccccc32)CC1)N1CCCCCC1
InChIInChI=1S/C21H28N4O4/c26-19(23-9-5-1-2-6-10-23)15-22-11-13-24(14-12-22)20(27)16-25-17-7-3-4-8-18(17)29-21(25)28/h3-4,7-8H,1-2,5-6,9-16H2
InChIKeyQWVCSRIYMHTJQL-UHFFFAOYSA-N
MW400.48 g/mol
LogP1.14
Rot. Bonds4

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

3-[2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one (PubChem CID 35609884) has the molecular formula C21H28N4O4 and a molecular weight of 400.48 g/mol. Its IUPAC name is 3-[2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
PubChem CID35609884
Molecular FormulaC21H28N4O4
Molecular Weight400.48 g/mol
Exact Mass400.21
IUPAC Name3-[2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
SMILESO=C(CN1CCN(C(=O)Cn2c(=O)oc3ccccc32)CC1)N1CCCCCC1
InChIInChI=1S/C21H28N4O4/c26-19(23-9-5-1-2-6-10-23)15-22-11-13-24(14-12-22)20(27)16-25-17-7-3-4-8-18(17)29-21(25)28/h3-4,7-8H,1-2,5-6,9-16H2
InChIKeyQWVCSRIYMHTJQL-UHFFFAOYSA-N
XLogP1.14
TPSA79.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-1,3-benzoxazol-2-one
CID 2093488
3-[2-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
CID 134063543
N-(2,3-dimethylphenyl)-2-[4-[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]piperazin-1-yl]acetamide
CID 27859694
6-(hydroxymethyl)-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-benzoxazol-2-one
CID 82357321
3-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
CID 79029576
3-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
CID 31605213
3-[2-oxo-2-(4-thiophen-2-ylpiperidin-1-yl)ethyl]-1,3-benzoxazol-2-one
CID 71786887
3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]chromen-2-one
CID 35610527
3-[2-[4-(1-methyl-6-oxopyridazin-4-yl)piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
CID 91780343
3-[2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
CID 42898182
3-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-1,3-benzoxazol-2-one
CID 9206469
3-[2-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
CID 86266950

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-[2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one (CID 35609884) is 3-[2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one is O=C(CN1CCN(C(=O)Cn2c(=O)oc3ccccc32)CC1)N1CCCCCC1.
What is the InChIKey of 3-[2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one?
The InChIKey is QWVCSRIYMHTJQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O4/c26-19(23-9-5-1-2-6-10-23)15-22-11-13-24(14-12-22)20(27)16-25-17-7-3-4-8-18(17)29-21(25)28/h3-4,7-8H,1-2,5-6,9-16H2.
What are the key properties of 3-[2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one?
3-[2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one has a molecular weight of 400.48 g/mol, XLogP of 1.14, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 35609884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).