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

C18H15ClN2O4 — CID 3158124

IUPACN-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)C1CC(c2ccc(Cl)cc2)=NO1
InChIInChI=1S/C18H15ClN2O4/c19-13-4-2-12(3-5-13)14-8-17(25-21-14)18(22)20-9-11-1-6-15-16(7-11)24-10-23-15/h1-7,17H,8-10H2,(H,20,22)
InChIKeyYFERGTSUZSKRRO-UHFFFAOYSA-N
MW358.78 g/mol
LogP2.88
Rot. Bonds4

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

N-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 3158124) has the molecular formula C18H15ClN2O4 and a molecular weight of 358.78 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID3158124
Molecular FormulaC18H15ClN2O4
Molecular Weight358.78 g/mol
Exact Mass358.07
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)C1CC(c2ccc(Cl)cc2)=NO1
InChIInChI=1S/C18H15ClN2O4/c19-13-4-2-12(3-5-13)14-8-17(25-21-14)18(22)20-9-11-1-6-15-16(7-11)24-10-23-15/h1-7,17H,8-10H2,(H,20,22)
InChIKeyYFERGTSUZSKRRO-UHFFFAOYSA-N
XLogP2.88
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.78
LogP ≤ 52.88
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-(4-chlorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 3158124) is N-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide is O=C(NCc1ccc2c(c1)OCO2)C1CC(c2ccc(Cl)cc2)=NO1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is YFERGTSUZSKRRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2O4/c19-13-4-2-12(3-5-13)14-8-17(25-21-14)18(22)20-9-11-1-6-15-16(7-11)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-(4-chlorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 358.78 g/mol, XLogP of 2.88, 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-(4-chlorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 3158124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).