N-(1,3-benzodioxol-5-ylmethyl)-3-(3-bromophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide

C18H15BrN2O4 — CID 2962243

IUPACN-(1,3-benzodioxol-5-ylmethyl)-3-(3-bromophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)C1CC(c2cccc(Br)c2)=NO1
InChIInChI=1S/C18H15BrN2O4/c19-13-3-1-2-12(7-13)14-8-17(25-21-14)18(22)20-9-11-4-5-15-16(6-11)24-10-23-15/h1-7,17H,8-10H2,(H,20,22)
InChIKeyUHEQYUBAQCODRU-UHFFFAOYSA-N
MW403.23 g/mol
LogP2.99
Rot. Bonds4

About N-(1,3-benzodioxol-5-ylmethyl)-3-(3-bromophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-3-(3-bromophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 2962243) has the molecular formula C18H15BrN2O4 and a molecular weight of 403.23 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3-(3-bromophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-3-(3-bromophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID2962243
Molecular FormulaC18H15BrN2O4
Molecular Weight403.23 g/mol
Exact Mass402.02
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-3-(3-bromophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)C1CC(c2cccc(Br)c2)=NO1
InChIInChI=1S/C18H15BrN2O4/c19-13-3-1-2-12(7-13)14-8-17(25-21-14)18(22)20-9-11-4-5-15-16(6-11)24-10-23-15/h1-7,17H,8-10H2,(H,20,22)
InChIKeyUHEQYUBAQCODRU-UHFFFAOYSA-N
XLogP2.99
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.23
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-(3-bromophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-(3-bromophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 2962243) is N-(1,3-benzodioxol-5-ylmethyl)-3-(3-bromophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-3-(3-bromophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-3-(3-bromophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide is O=C(NCc1ccc2c(c1)OCO2)C1CC(c2cccc(Br)c2)=NO1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-3-(3-bromophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is UHEQYUBAQCODRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN2O4/c19-13-3-1-2-12(7-13)14-8-17(25-21-14)18(22)20-9-11-4-5-15-16(6-11)24-10-23-15/h1-7,17H,8-10H2,(H,20,22).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-3-(3-bromophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-3-(3-bromophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 403.23 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-3-(3-bromophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 2962243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).