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

C18H12Cl2N2O4 — CID 1093844

IUPACN-(1,3-benzodioxol-5-ylmethyl)-5-(2,4-dichlorophenyl)-1,2-oxazole-3-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1cc(-c2ccc(Cl)cc2Cl)on1
InChIInChI=1S/C18H12Cl2N2O4/c19-11-2-3-12(13(20)6-11)16-7-14(22-26-16)18(23)21-8-10-1-4-15-17(5-10)25-9-24-15/h1-7H,8-9H2,(H,21,23)
InChIKeyIXUQHRTWKAPJCD-UHFFFAOYSA-N
MW391.21 g/mol
LogP4.31
Rot. Bonds4

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

N-(1,3-benzodioxol-5-ylmethyl)-5-(2,4-dichlorophenyl)-1,2-oxazole-3-carboxamide (PubChem CID 1093844) has the molecular formula C18H12Cl2N2O4 and a molecular weight of 391.21 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-5-(2,4-dichlorophenyl)-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-5-(2,4-dichlorophenyl)-1,2-oxazole-3-carboxamide
PubChem CID1093844
Molecular FormulaC18H12Cl2N2O4
Molecular Weight391.21 g/mol
Exact Mass390.02
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-5-(2,4-dichlorophenyl)-1,2-oxazole-3-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1cc(-c2ccc(Cl)cc2Cl)on1
InChIInChI=1S/C18H12Cl2N2O4/c19-11-2-3-12(13(20)6-11)16-7-14(22-26-16)18(23)21-8-10-1-4-15-17(5-10)25-9-24-15/h1-7H,8-9H2,(H,21,23)
InChIKeyIXUQHRTWKAPJCD-UHFFFAOYSA-N
XLogP4.31
TPSA73.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.21
LogP ≤ 54.31
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)-5-(2,4-dichlorophenyl)-1,2-oxazole-3-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-(2,4-dichlorophenyl)-1,2-oxazole-3-carboxamide (CID 1093844) is N-(1,3-benzodioxol-5-ylmethyl)-5-(2,4-dichlorophenyl)-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-5-(2,4-dichlorophenyl)-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-5-(2,4-dichlorophenyl)-1,2-oxazole-3-carboxamide is O=C(NCc1ccc2c(c1)OCO2)c1cc(-c2ccc(Cl)cc2Cl)on1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-5-(2,4-dichlorophenyl)-1,2-oxazole-3-carboxamide?
The InChIKey is IXUQHRTWKAPJCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl2N2O4/c19-11-2-3-12(13(20)6-11)16-7-14(22-26-16)18(23)21-8-10-1-4-15-17(5-10)25-9-24-15/h1-7H,8-9H2,(H,21,23).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-5-(2,4-dichlorophenyl)-1,2-oxazole-3-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-5-(2,4-dichlorophenyl)-1,2-oxazole-3-carboxamide has a molecular weight of 391.21 g/mol, XLogP of 4.31, 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)-5-(2,4-dichlorophenyl)-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 1093844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).