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

C18H14ClN3O4 — CID 5309976

IUPACN-(1,3-benzodioxol-5-ylmethyl)-5-[(4-chlorophenyl)methyl]-1,3,4-oxadiazole-2-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1nnc(Cc2ccc(Cl)cc2)o1
InChIInChI=1S/C18H14ClN3O4/c19-13-4-1-11(2-5-13)8-16-21-22-18(26-16)17(23)20-9-12-3-6-14-15(7-12)25-10-24-14/h1-7H,8-10H2,(H,20,23)
InChIKeyGGJSNVAXRNGKLC-UHFFFAOYSA-N
MW371.78 g/mol
LogP2.97
Rot. Bonds5

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

N-(1,3-benzodioxol-5-ylmethyl)-5-[(4-chlorophenyl)methyl]-1,3,4-oxadiazole-2-carboxamide (PubChem CID 5309976) 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-[(4-chlorophenyl)methyl]-1,3,4-oxadiazole-2-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-5-[(4-chlorophenyl)methyl]-1,3,4-oxadiazole-2-carboxamide
PubChem CID5309976
Molecular FormulaC18H14ClN3O4
Molecular Weight371.78 g/mol
Exact Mass371.07
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-5-[(4-chlorophenyl)methyl]-1,3,4-oxadiazole-2-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1nnc(Cc2ccc(Cl)cc2)o1
InChIInChI=1S/C18H14ClN3O4/c19-13-4-1-11(2-5-13)8-16-21-22-18(26-16)17(23)20-9-12-3-6-14-15(7-12)25-10-24-14/h1-7H,8-10H2,(H,20,23)
InChIKeyGGJSNVAXRNGKLC-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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Related Compounds

hClpP-activator-D9
CID 22431749
[2-(1,3-Benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 2374230
N-{[5-({2-[(1,3-benzodioxol-5-ylmethyl)amino]-2-oxoethyl}thio)-1,3,4-oxadiazol-2-yl]methyl}-2-chloro-6-fluorobenzamide
CID 3240723
N-{[5-({2-[(1,3-benzodioxol-5-ylmethyl)amino]-2-oxoethyl}thio)-1,3,4-oxadiazol-2-yl]methyl}-2-(4-chlorophenoxy)acetamide
CID 3241994
N-(1,3-benzodioxol-5-ylmethyl)-5-[(4-fluorophenyl)methyl]-1,3,4-oxadiazole-2-carboxamide
CID 5308274
5-[(4-chlorophenyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,3,4-oxadiazole-2-carboxamide
CID 9550789
5-[(2-chloro-6-fluorophenyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,3,4-oxadiazole-2-carboxamide
CID 666278
5-[(4-chlorophenyl)methyl]-N-[(3-methoxyphenyl)methyl]-1,3,4-oxadiazole-2-carboxamide
CID 15989827
5-[(2H-1,3-benzodioxol-5-yl)methyl]-N-benzyl-1,3,4-oxadiazole-2-carboxamide
CID 22431896
5-[(2H-1,3-Benzodioxol-5-YL)methyl]-N-(3-methylbutyl)-1,3,4-oxadiazole-2-carboxamide
CID 22431906
N-[(2H-1,3-benzodioxol-5-yl)methyl]-5-[(2-chlorophenyl)methyl]-1,3,4-oxadiazole-2-carboxamide
CID 22431910
N-(1,3-benzodioxol-5-ylmethyl)-5-(3,4-dimethoxybenzyl)-1,3,4-oxadiazole-2-carboxamide
CID 16762205

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-[(4-chlorophenyl)methyl]-1,3,4-oxadiazole-2-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-[(4-chlorophenyl)methyl]-1,3,4-oxadiazole-2-carboxamide (CID 5309976) is N-(1,3-benzodioxol-5-ylmethyl)-5-[(4-chlorophenyl)methyl]-1,3,4-oxadiazole-2-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-5-[(4-chlorophenyl)methyl]-1,3,4-oxadiazole-2-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-5-[(4-chlorophenyl)methyl]-1,3,4-oxadiazole-2-carboxamide is O=C(NCc1ccc2c(c1)OCO2)c1nnc(Cc2ccc(Cl)cc2)o1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-5-[(4-chlorophenyl)methyl]-1,3,4-oxadiazole-2-carboxamide?
The InChIKey is GGJSNVAXRNGKLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN3O4/c19-13-4-1-11(2-5-13)8-16-21-22-18(26-16)17(23)20-9-12-3-6-14-15(7-12)25-10-24-14/h1-7H,8-10H2,(H,20,23).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-5-[(4-chlorophenyl)methyl]-1,3,4-oxadiazole-2-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-5-[(4-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-[(4-chlorophenyl)methyl]-1,3,4-oxadiazole-2-carboxamide is sourced from PubChem (CID 5309976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).