N-(1,3-benzodioxol-5-yl)-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide

C18H12Cl2N2O4 — CID 1022785

IUPACN-(1,3-benzodioxol-5-yl)-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C18H12Cl2N2O4/c1-9-15(17(22-26-9)16-11(19)3-2-4-12(16)20)18(23)21-10-5-6-13-14(7-10)25-8-24-13/h2-7H,8H2,1H3,(H,21,23)
InChIKeyGFPGSHJEQJSHAG-UHFFFAOYSA-N
MW391.21 g/mol
LogP4.94
Rot. Bonds3

About N-(1,3-benzodioxol-5-yl)-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide

N-(1,3-benzodioxol-5-yl)-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide (PubChem CID 1022785) has the molecular formula C18H12Cl2N2O4 and a molecular weight of 391.21 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
PubChem CID1022785
Molecular FormulaC18H12Cl2N2O4
Molecular Weight391.21 g/mol
Exact Mass390.02
IUPAC NameN-(1,3-benzodioxol-5-yl)-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C18H12Cl2N2O4/c1-9-15(17(22-26-9)16-11(19)3-2-4-12(16)20)18(23)21-10-5-6-13-14(7-10)25-8-24-13/h2-7H,8H2,1H3,(H,21,23)
InChIKeyGFPGSHJEQJSHAG-UHFFFAOYSA-N
XLogP4.94
TPSA73.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.21
LogP ≤ 54.94
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-yl)-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide (CID 1022785) is N-(1,3-benzodioxol-5-yl)-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide is Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide?
The InChIKey is GFPGSHJEQJSHAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl2N2O4/c1-9-15(17(22-26-9)16-11(19)3-2-4-12(16)20)18(23)21-10-5-6-13-14(7-10)25-8-24-13/h2-7H,8H2,1H3,(H,21,23).
What are the key properties of N-(1,3-benzodioxol-5-yl)-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide?
N-(1,3-benzodioxol-5-yl)-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide has a molecular weight of 391.21 g/mol, XLogP of 4.94, 3 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-yl)-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 1022785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).