N-(1,3-benzodioxol-5-ylmethyl)-5-[(2-chlorophenyl)methyl]-1,3,4-oxadiazole-2-carboxamide

C18H14ClN3O4 — CID 22431910

IUPACN-(1,3-benzodioxol-5-ylmethyl)-5-[(2-chlorophenyl)methyl]-1,3,4-oxadiazole-2-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1nnc(Cc2ccccc2Cl)o1
InChIInChI=1S/C18H14ClN3O4/c19-13-4-2-1-3-12(13)8-16-21-22-18(26-16)17(23)20-9-11-5-6-14-15(7-11)25-10-24-14/h1-7H,8-10H2,(H,20,23)
InChIKeyYYLGQJDKTHFMKR-UHFFFAOYSA-N
MW371.78 g/mol
LogP2.97
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-5-[(2-chlorophenyl)methyl]-1,3,4-oxadiazole-2-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-5-[(2-chlorophenyl)methyl]-1,3,4-oxadiazole-2-carboxamide (PubChem CID 22431910) has the molecular formula C18H14ClN3O4 and a molecular weight of 371.78 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-5-[(2-chlorophenyl)methyl]-1,3,4-oxadiazole-2-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-5-[(2-chlorophenyl)methyl]-1,3,4-oxadiazole-2-carboxamide
PubChem CID22431910
Molecular FormulaC18H14ClN3O4
Molecular Weight371.78 g/mol
Exact Mass371.07
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-5-[(2-chlorophenyl)methyl]-1,3,4-oxadiazole-2-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1nnc(Cc2ccccc2Cl)o1
InChIInChI=1S/C18H14ClN3O4/c19-13-4-2-1-3-12(13)8-16-21-22-18(26-16)17(23)20-9-11-5-6-14-15(7-11)25-10-24-14/h1-7H,8-10H2,(H,20,23)
InChIKeyYYLGQJDKTHFMKR-UHFFFAOYSA-N
XLogP2.97
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.78
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-[(2-chlorophenyl)methyl]-1,3,4-oxadiazole-2-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-[(2-chlorophenyl)methyl]-1,3,4-oxadiazole-2-carboxamide (CID 22431910) is N-(1,3-benzodioxol-5-ylmethyl)-5-[(2-chlorophenyl)methyl]-1,3,4-oxadiazole-2-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-5-[(2-chlorophenyl)methyl]-1,3,4-oxadiazole-2-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-5-[(2-chlorophenyl)methyl]-1,3,4-oxadiazole-2-carboxamide is O=C(NCc1ccc2c(c1)OCO2)c1nnc(Cc2ccccc2Cl)o1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-5-[(2-chlorophenyl)methyl]-1,3,4-oxadiazole-2-carboxamide?
The InChIKey is YYLGQJDKTHFMKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN3O4/c19-13-4-2-1-3-12(13)8-16-21-22-18(26-16)17(23)20-9-11-5-6-14-15(7-11)25-10-24-14/h1-7H,8-10H2,(H,20,23).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-5-[(2-chlorophenyl)methyl]-1,3,4-oxadiazole-2-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-5-[(2-chlorophenyl)methyl]-1,3,4-oxadiazole-2-carboxamide has a molecular weight of 371.78 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-5-[(2-chlorophenyl)methyl]-1,3,4-oxadiazole-2-carboxamide is sourced from PubChem (CID 22431910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).