5-(1,3-benzodioxol-5-ylmethyl)-N-(2-hydroxyethyl)-1,3,4-oxadiazole-2-carboxamide

C13H13N3O5 — CID 22431894

IUPAC5-(1,3-benzodioxol-5-ylmethyl)-N-(2-hydroxyethyl)-1,3,4-oxadiazole-2-carboxamide
SMILESO=C(NCCO)c1nnc(Cc2ccc3c(c2)OCO3)o1
InChIInChI=1S/C13H13N3O5/c17-4-3-14-12(18)13-16-15-11(21-13)6-8-1-2-9-10(5-8)20-7-19-9/h1-2,5,17H,3-4,6-7H2,(H,14,18)
InChIKeyDWKVMJZEGKDGCO-UHFFFAOYSA-N
MW291.26 g/mol
LogP0.11
Rot. Bonds5

About 5-(1,3-benzodioxol-5-ylmethyl)-N-(2-hydroxyethyl)-1,3,4-oxadiazole-2-carboxamide

5-(1,3-benzodioxol-5-ylmethyl)-N-(2-hydroxyethyl)-1,3,4-oxadiazole-2-carboxamide (PubChem CID 22431894) has the molecular formula C13H13N3O5 and a molecular weight of 291.26 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-ylmethyl)-N-(2-hydroxyethyl)-1,3,4-oxadiazole-2-carboxamide.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-ylmethyl)-N-(2-hydroxyethyl)-1,3,4-oxadiazole-2-carboxamide
PubChem CID22431894
Molecular FormulaC13H13N3O5
Molecular Weight291.26 g/mol
Exact Mass291.09
IUPAC Name5-(1,3-benzodioxol-5-ylmethyl)-N-(2-hydroxyethyl)-1,3,4-oxadiazole-2-carboxamide
SMILESO=C(NCCO)c1nnc(Cc2ccc3c(c2)OCO3)o1
InChIInChI=1S/C13H13N3O5/c17-4-3-14-12(18)13-16-15-11(21-13)6-8-1-2-9-10(5-8)20-7-19-9/h1-2,5,17H,3-4,6-7H2,(H,14,18)
InChIKeyDWKVMJZEGKDGCO-UHFFFAOYSA-N
XLogP0.11
TPSA106.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.26
LogP ≤ 50.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-(1,3-benzodioxol-5-ylmethyl)-N-(2-methoxyethyl)-1,3,4-oxadiazole-2-carboxamide
CID 22431900
5-(1,3-benzodioxol-5-ylmethyl)-N-(2-phenylpropyl)-1,3,4-oxadiazole-2-carboxamide
CID 22431907
N-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-2-(4-methylphenyl)acetamide
CID 16820716
N-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-4-benzoylbenzamide
CID 41179053
N-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 41179182
N-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-2,4-dimethylbenzamide
CID 41179193
N-(1,3-benzodioxol-5-ylmethyl)-5-(4-chlorophenyl)-1,3,4-oxadiazole-2-carboxamide
CID 110391526
N-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-4-nitrobenzamide
CID 41179036
2-[[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N,N-dimethylacetamide
CID 1467857
3-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-[(2-chlorophenyl)methyl]propanamide
CID 25295476
N-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-3,4,5-triethoxybenzamide
CID 41179166
N-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-4-(2,5-dioxopyrrolidin-1-yl)benzamide
CID 41179087

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-ylmethyl)-N-(2-hydroxyethyl)-1,3,4-oxadiazole-2-carboxamide?
The IUPAC name of 5-(1,3-benzodioxol-5-ylmethyl)-N-(2-hydroxyethyl)-1,3,4-oxadiazole-2-carboxamide (CID 22431894) is 5-(1,3-benzodioxol-5-ylmethyl)-N-(2-hydroxyethyl)-1,3,4-oxadiazole-2-carboxamide.
What is the SMILES notation for 5-(1,3-benzodioxol-5-ylmethyl)-N-(2-hydroxyethyl)-1,3,4-oxadiazole-2-carboxamide?
The canonical SMILES for 5-(1,3-benzodioxol-5-ylmethyl)-N-(2-hydroxyethyl)-1,3,4-oxadiazole-2-carboxamide is O=C(NCCO)c1nnc(Cc2ccc3c(c2)OCO3)o1.
What is the InChIKey of 5-(1,3-benzodioxol-5-ylmethyl)-N-(2-hydroxyethyl)-1,3,4-oxadiazole-2-carboxamide?
The InChIKey is DWKVMJZEGKDGCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O5/c17-4-3-14-12(18)13-16-15-11(21-13)6-8-1-2-9-10(5-8)20-7-19-9/h1-2,5,17H,3-4,6-7H2,(H,14,18).
What are the key properties of 5-(1,3-benzodioxol-5-ylmethyl)-N-(2-hydroxyethyl)-1,3,4-oxadiazole-2-carboxamide?
5-(1,3-benzodioxol-5-ylmethyl)-N-(2-hydroxyethyl)-1,3,4-oxadiazole-2-carboxamide has a molecular weight of 291.26 g/mol, XLogP of 0.11, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-ylmethyl)-N-(2-hydroxyethyl)-1,3,4-oxadiazole-2-carboxamide is sourced from PubChem (CID 22431894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).