N-[5-(thiophen-2-ylmethyl)-1,3,4-oxadiazol-2-yl]-1,3-benzodioxole-5-carboxamide

C15H11N3O4S — CID 45284041

IUPACN-[5-(thiophen-2-ylmethyl)-1,3,4-oxadiazol-2-yl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(Nc1nnc(Cc2cccs2)o1)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H11N3O4S/c19-14(9-3-4-11-12(6-9)21-8-20-11)16-15-18-17-13(22-15)7-10-2-1-5-23-10/h1-6H,7-8H2,(H,16,18,19)
InChIKeyAMLQXCKCUTVIQO-UHFFFAOYSA-N
MW329.34 g/mol
LogP2.70
Rot. Bonds4

About N-[5-(thiophen-2-ylmethyl)-1,3,4-oxadiazol-2-yl]-1,3-benzodioxole-5-carboxamide

N-[5-(thiophen-2-ylmethyl)-1,3,4-oxadiazol-2-yl]-1,3-benzodioxole-5-carboxamide (PubChem CID 45284041) has the molecular formula C15H11N3O4S and a molecular weight of 329.34 g/mol. Its IUPAC name is N-[5-(thiophen-2-ylmethyl)-1,3,4-oxadiazol-2-yl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[5-(thiophen-2-ylmethyl)-1,3,4-oxadiazol-2-yl]-1,3-benzodioxole-5-carboxamide
PubChem CID45284041
Molecular FormulaC15H11N3O4S
Molecular Weight329.34 g/mol
Exact Mass329.05
IUPAC NameN-[5-(thiophen-2-ylmethyl)-1,3,4-oxadiazol-2-yl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(Nc1nnc(Cc2cccs2)o1)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H11N3O4S/c19-14(9-3-4-11-12(6-9)21-8-20-11)16-15-18-17-13(22-15)7-10-2-1-5-23-10/h1-6H,7-8H2,(H,16,18,19)
InChIKeyAMLQXCKCUTVIQO-UHFFFAOYSA-N
XLogP2.70
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.34
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[5-(thiophen-2-ylmethyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 42109993
N-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-4-benzoylbenzamide
CID 41179053
N-[5-[(4-ethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 43973761
N-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-4-nitrobenzamide
CID 41179036
4-morpholin-4-ylsulfonyl-N-[5-(thiophen-2-ylmethyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 42110004
N-[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 16917888
N-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-4-(2,5-dioxopyrrolidin-1-yl)benzamide
CID 41179087
N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]-1,3-benzodioxole-5-carboxamide
CID 40959775
N-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-4-(diethylsulfamoyl)benzamide
CID 41179038
4-chloro-N-[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 41179333
5-(1,3-benzodioxole-5-carbonylamino)-3-thiophen-2-yl-1,2-oxazole-4-carboxylic acid
CID 142774002
N-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-2,4-dimethylbenzamide
CID 41179193

Frequently Asked Questions

What is the IUPAC name of N-[5-(thiophen-2-ylmethyl)-1,3,4-oxadiazol-2-yl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[5-(thiophen-2-ylmethyl)-1,3,4-oxadiazol-2-yl]-1,3-benzodioxole-5-carboxamide (CID 45284041) is N-[5-(thiophen-2-ylmethyl)-1,3,4-oxadiazol-2-yl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[5-(thiophen-2-ylmethyl)-1,3,4-oxadiazol-2-yl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[5-(thiophen-2-ylmethyl)-1,3,4-oxadiazol-2-yl]-1,3-benzodioxole-5-carboxamide is O=C(Nc1nnc(Cc2cccs2)o1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[5-(thiophen-2-ylmethyl)-1,3,4-oxadiazol-2-yl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is AMLQXCKCUTVIQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O4S/c19-14(9-3-4-11-12(6-9)21-8-20-11)16-15-18-17-13(22-15)7-10-2-1-5-23-10/h1-6H,7-8H2,(H,16,18,19).
What are the key properties of N-[5-(thiophen-2-ylmethyl)-1,3,4-oxadiazol-2-yl]-1,3-benzodioxole-5-carboxamide?
N-[5-(thiophen-2-ylmethyl)-1,3,4-oxadiazol-2-yl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 329.34 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(thiophen-2-ylmethyl)-1,3,4-oxadiazol-2-yl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 45284041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).