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

C18H14FN3O4 — CID 5308274

IUPACN-(1,3-benzodioxol-5-ylmethyl)-5-[(4-fluorophenyl)methyl]-1,3,4-oxadiazole-2-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1nnc(Cc2ccc(F)cc2)o1
InChIInChI=1S/C18H14FN3O4/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)
InChIKeyDOOKBBJPMKYNIH-UHFFFAOYSA-N
MW355.33 g/mol
LogP2.46
Rot. Bonds5

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

N-(1,3-benzodioxol-5-ylmethyl)-5-[(4-fluorophenyl)methyl]-1,3,4-oxadiazole-2-carboxamide (PubChem CID 5308274) has the molecular formula C18H14FN3O4 and a molecular weight of 355.33 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-5-[(4-fluorophenyl)methyl]-1,3,4-oxadiazole-2-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-5-[(4-fluorophenyl)methyl]-1,3,4-oxadiazole-2-carboxamide
PubChem CID5308274
Molecular FormulaC18H14FN3O4
Molecular Weight355.33 g/mol
Exact Mass355.10
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-5-[(4-fluorophenyl)methyl]-1,3,4-oxadiazole-2-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1nnc(Cc2ccc(F)cc2)o1
InChIInChI=1S/C18H14FN3O4/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)
InChIKeyDOOKBBJPMKYNIH-UHFFFAOYSA-N
XLogP2.46
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.33
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

hClpP-activator-D9
CID 22431749
N-[2-(3,4-diethoxyphenyl)ethyl]-5-[(4-fluorophenyl)methyl]-1,3,4-oxadiazole-2-carboxamide
CID 5308048
N-((5-((2-((benzo[d][1,3]dioxol-5-ylmethyl)amino)-2-oxoethyl)thio)-1,3,4-oxadiazol-2-yl)methyl)-4-fluorobenzamide
CID 16832494
N-((5-((2-((benzo[d][1,3]dioxol-5-ylmethyl)amino)-2-oxoethyl)thio)-1,3,4-oxadiazol-2-yl)methyl)benzamide
CID 16832761
N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 2548280
N-(1,3-benzodioxol-5-ylmethyl)-5-[(4-chlorophenyl)methyl]-1,3,4-oxadiazole-2-carboxamide
CID 5309976
N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 16328359
5-[(2-chloro-6-fluorophenyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,3,4-oxadiazole-2-carboxamide
CID 666278
N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 16328890
N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 16328947
N-((5-((2-((benzo[d][1,3]dioxol-5-ylmethyl)amino)-2-oxoethyl)thio)-1,3,4-oxadiazol-2-yl)methyl)-3-(trifluoromethyl)benzamide
CID 16832495
N-((5-((2-((benzo[d][1,3]dioxol-5-ylmethyl)amino)-2-oxoethyl)thio)-1,3,4-oxadiazol-2-yl)methyl)-2,6-difluorobenzamide
CID 18562123

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-[(4-fluorophenyl)methyl]-1,3,4-oxadiazole-2-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-[(4-fluorophenyl)methyl]-1,3,4-oxadiazole-2-carboxamide (CID 5308274) is N-(1,3-benzodioxol-5-ylmethyl)-5-[(4-fluorophenyl)methyl]-1,3,4-oxadiazole-2-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-5-[(4-fluorophenyl)methyl]-1,3,4-oxadiazole-2-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-5-[(4-fluorophenyl)methyl]-1,3,4-oxadiazole-2-carboxamide is O=C(NCc1ccc2c(c1)OCO2)c1nnc(Cc2ccc(F)cc2)o1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-5-[(4-fluorophenyl)methyl]-1,3,4-oxadiazole-2-carboxamide?
The InChIKey is DOOKBBJPMKYNIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN3O4/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-fluorophenyl)methyl]-1,3,4-oxadiazole-2-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-5-[(4-fluorophenyl)methyl]-1,3,4-oxadiazole-2-carboxamide has a molecular weight of 355.33 g/mol, XLogP of 2.46, 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-fluorophenyl)methyl]-1,3,4-oxadiazole-2-carboxamide is sourced from PubChem (CID 5308274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).