N-(1,3-benzodioxol-5-ylmethyl)-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide

C18H14ClFN2O4 — CID 2962187

IUPACN-(1,3-benzodioxol-5-ylmethyl)-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)C1CC(c2c(F)cccc2Cl)=NO1
InChIInChI=1S/C18H14ClFN2O4/c19-11-2-1-3-12(20)17(11)13-7-16(26-22-13)18(23)21-8-10-4-5-14-15(6-10)25-9-24-14/h1-6,16H,7-9H2,(H,21,23)
InChIKeyBLLJOYKSRGVILC-UHFFFAOYSA-N
MW376.77 g/mol
LogP3.02
Rot. Bonds4

About N-(1,3-benzodioxol-5-ylmethyl)-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 2962187) has the molecular formula C18H14ClFN2O4 and a molecular weight of 376.77 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID2962187
Molecular FormulaC18H14ClFN2O4
Molecular Weight376.77 g/mol
Exact Mass376.06
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)C1CC(c2c(F)cccc2Cl)=NO1
InChIInChI=1S/C18H14ClFN2O4/c19-11-2-1-3-12(20)17(11)13-7-16(26-22-13)18(23)21-8-10-4-5-14-15(6-10)25-9-24-14/h1-6,16H,7-9H2,(H,21,23)
InChIKeyBLLJOYKSRGVILC-UHFFFAOYSA-N
XLogP3.02
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.77
LogP ≤ 53.02
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-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 2962187) is N-(1,3-benzodioxol-5-ylmethyl)-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide is O=C(NCc1ccc2c(c1)OCO2)C1CC(c2c(F)cccc2Cl)=NO1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is BLLJOYKSRGVILC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClFN2O4/c19-11-2-1-3-12(20)17(11)13-7-16(26-22-13)18(23)21-8-10-4-5-14-15(6-10)25-9-24-14/h1-6,16H,7-9H2,(H,21,23).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 376.77 g/mol, XLogP of 3.02, 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-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 2962187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).