4-[2-(1,3-benzodioxol-5-yloxymethyl)-1,3-oxazole-4-carbonyl]-3-propan-2-ylpiperazin-2-one

C19H21N3O6 — CID 72921545

IUPAC4-[2-(1,3-benzodioxol-5-yloxymethyl)-1,3-oxazole-4-carbonyl]-3-propan-2-ylpiperazin-2-one
SMILESCC(C)C1C(=O)NCCN1C(=O)c1coc(COc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C19H21N3O6/c1-11(2)17-18(23)20-5-6-22(17)19(24)13-8-26-16(21-13)9-25-12-3-4-14-15(7-12)28-10-27-14/h3-4,7-8,11,17H,5-6,9-10H2,1-2H3,(H,20,23)
InChIKeyDTCVIGBMHOPKKJ-UHFFFAOYSA-N
MW387.39 g/mol
LogP1.58
Rot. Bonds5

About 4-[2-(1,3-benzodioxol-5-yloxymethyl)-1,3-oxazole-4-carbonyl]-3-propan-2-ylpiperazin-2-one

4-[2-(1,3-benzodioxol-5-yloxymethyl)-1,3-oxazole-4-carbonyl]-3-propan-2-ylpiperazin-2-one (PubChem CID 72921545) has the molecular formula C19H21N3O6 and a molecular weight of 387.39 g/mol. Its IUPAC name is 4-[2-(1,3-benzodioxol-5-yloxymethyl)-1,3-oxazole-4-carbonyl]-3-propan-2-ylpiperazin-2-one.

Molecular Properties

Compound Name4-[2-(1,3-benzodioxol-5-yloxymethyl)-1,3-oxazole-4-carbonyl]-3-propan-2-ylpiperazin-2-one
PubChem CID72921545
Molecular FormulaC19H21N3O6
Molecular Weight387.39 g/mol
Exact Mass387.14
IUPAC Name4-[2-(1,3-benzodioxol-5-yloxymethyl)-1,3-oxazole-4-carbonyl]-3-propan-2-ylpiperazin-2-one
SMILESCC(C)C1C(=O)NCCN1C(=O)c1coc(COc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C19H21N3O6/c1-11(2)17-18(23)20-5-6-22(17)19(24)13-8-26-16(21-13)9-25-12-3-4-14-15(7-12)28-10-27-14/h3-4,7-8,11,17H,5-6,9-10H2,1-2H3,(H,20,23)
InChIKeyDTCVIGBMHOPKKJ-UHFFFAOYSA-N
XLogP1.58
TPSA103.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.39
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[2-(1,3-benzodioxol-5-yloxymethyl)-1,3-oxazole-4-carbonyl]-3-propan-2-ylpiperazin-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

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,3-benzodioxol-5-yloxymethyl)-1,3-oxazole-4-carbonyl]-3-propan-2-ylpiperazin-2-one?
The IUPAC name of 4-[2-(1,3-benzodioxol-5-yloxymethyl)-1,3-oxazole-4-carbonyl]-3-propan-2-ylpiperazin-2-one (CID 72921545) is 4-[2-(1,3-benzodioxol-5-yloxymethyl)-1,3-oxazole-4-carbonyl]-3-propan-2-ylpiperazin-2-one.
What is the SMILES notation for 4-[2-(1,3-benzodioxol-5-yloxymethyl)-1,3-oxazole-4-carbonyl]-3-propan-2-ylpiperazin-2-one?
The canonical SMILES for 4-[2-(1,3-benzodioxol-5-yloxymethyl)-1,3-oxazole-4-carbonyl]-3-propan-2-ylpiperazin-2-one is CC(C)C1C(=O)NCCN1C(=O)c1coc(COc2ccc3c(c2)OCO3)n1.
What is the InChIKey of 4-[2-(1,3-benzodioxol-5-yloxymethyl)-1,3-oxazole-4-carbonyl]-3-propan-2-ylpiperazin-2-one?
The InChIKey is DTCVIGBMHOPKKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O6/c1-11(2)17-18(23)20-5-6-22(17)19(24)13-8-26-16(21-13)9-25-12-3-4-14-15(7-12)28-10-27-14/h3-4,7-8,11,17H,5-6,9-10H2,1-2H3,(H,20,23).
What are the key properties of 4-[2-(1,3-benzodioxol-5-yloxymethyl)-1,3-oxazole-4-carbonyl]-3-propan-2-ylpiperazin-2-one?
4-[2-(1,3-benzodioxol-5-yloxymethyl)-1,3-oxazole-4-carbonyl]-3-propan-2-ylpiperazin-2-one has a molecular weight of 387.39 g/mol, XLogP of 1.58, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,3-benzodioxol-5-yloxymethyl)-1,3-oxazole-4-carbonyl]-3-propan-2-ylpiperazin-2-one is sourced from PubChem (CID 72921545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).