N-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C20H18N2O4 — CID 2738154

IUPACN-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCc1onc(-c2ccccc2)c1CNC(=O)C1COc2ccccc2O1
InChIInChI=1S/C20H18N2O4/c1-13-15(19(22-26-13)14-7-3-2-4-8-14)11-21-20(23)18-12-24-16-9-5-6-10-17(16)25-18/h2-10,18H,11-12H2,1H3,(H,21,23)
InChIKeyTXMFSDLLUNEETA-UHFFFAOYSA-N
MW350.37 g/mol
LogP3.11
Rot. Bonds4

About N-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 2738154) has the molecular formula C20H18N2O4 and a molecular weight of 350.37 g/mol. Its IUPAC name is N-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID2738154
Molecular FormulaC20H18N2O4
Molecular Weight350.37 g/mol
Exact Mass350.13
IUPAC NameN-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCc1onc(-c2ccccc2)c1CNC(=O)C1COc2ccccc2O1
InChIInChI=1S/C20H18N2O4/c1-13-15(19(22-26-13)14-7-3-2-4-8-14)11-21-20(23)18-12-24-16-9-5-6-10-17(16)25-18/h2-10,18H,11-12H2,1H3,(H,21,23)
InChIKeyTXMFSDLLUNEETA-UHFFFAOYSA-N
XLogP3.11
TPSA73.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 2738154) is N-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is Cc1onc(-c2ccccc2)c1CNC(=O)C1COc2ccccc2O1.
What is the InChIKey of N-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is TXMFSDLLUNEETA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O4/c1-13-15(19(22-26-13)14-7-3-2-4-8-14)11-21-20(23)18-12-24-16-9-5-6-10-17(16)25-18/h2-10,18H,11-12H2,1H3,(H,21,23).
What are the key properties of N-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 350.37 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 2738154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).