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

C16H19N3O4 — CID 22431906

IUPAC5-(1,3-benzodioxol-5-ylmethyl)-N-(3-methylbutyl)-1,3,4-oxadiazole-2-carboxamide
SMILESCC(C)CCNC(=O)c1nnc(Cc2ccc3c(c2)OCO3)o1
InChIInChI=1S/C16H19N3O4/c1-10(2)5-6-17-15(20)16-19-18-14(23-16)8-11-3-4-12-13(7-11)22-9-21-12/h3-4,7,10H,5-6,8-9H2,1-2H3,(H,17,20)
InChIKeyYIKVRDZMYHXPGF-UHFFFAOYSA-N
MW317.35 g/mol
LogP2.16
Rot. Bonds6

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

5-(1,3-benzodioxol-5-ylmethyl)-N-(3-methylbutyl)-1,3,4-oxadiazole-2-carboxamide (PubChem CID 22431906) has the molecular formula C16H19N3O4 and a molecular weight of 317.35 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-ylmethyl)-N-(3-methylbutyl)-1,3,4-oxadiazole-2-carboxamide.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-ylmethyl)-N-(3-methylbutyl)-1,3,4-oxadiazole-2-carboxamide
PubChem CID22431906
Molecular FormulaC16H19N3O4
Molecular Weight317.35 g/mol
Exact Mass317.14
IUPAC Name5-(1,3-benzodioxol-5-ylmethyl)-N-(3-methylbutyl)-1,3,4-oxadiazole-2-carboxamide
SMILESCC(C)CCNC(=O)c1nnc(Cc2ccc3c(c2)OCO3)o1
InChIInChI=1S/C16H19N3O4/c1-10(2)5-6-17-15(20)16-19-18-14(23-16)8-11-3-4-12-13(7-11)22-9-21-12/h3-4,7,10H,5-6,8-9H2,1-2H3,(H,17,20)
InChIKeyYIKVRDZMYHXPGF-UHFFFAOYSA-N
XLogP2.16
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-ylmethyl)-N-(3-methylbutyl)-1,3,4-oxadiazole-2-carboxamide?
The IUPAC name of 5-(1,3-benzodioxol-5-ylmethyl)-N-(3-methylbutyl)-1,3,4-oxadiazole-2-carboxamide (CID 22431906) is 5-(1,3-benzodioxol-5-ylmethyl)-N-(3-methylbutyl)-1,3,4-oxadiazole-2-carboxamide.
What is the SMILES notation for 5-(1,3-benzodioxol-5-ylmethyl)-N-(3-methylbutyl)-1,3,4-oxadiazole-2-carboxamide?
The canonical SMILES for 5-(1,3-benzodioxol-5-ylmethyl)-N-(3-methylbutyl)-1,3,4-oxadiazole-2-carboxamide is CC(C)CCNC(=O)c1nnc(Cc2ccc3c(c2)OCO3)o1.
What is the InChIKey of 5-(1,3-benzodioxol-5-ylmethyl)-N-(3-methylbutyl)-1,3,4-oxadiazole-2-carboxamide?
The InChIKey is YIKVRDZMYHXPGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4/c1-10(2)5-6-17-15(20)16-19-18-14(23-16)8-11-3-4-12-13(7-11)22-9-21-12/h3-4,7,10H,5-6,8-9H2,1-2H3,(H,17,20).
What are the key properties of 5-(1,3-benzodioxol-5-ylmethyl)-N-(3-methylbutyl)-1,3,4-oxadiazole-2-carboxamide?
5-(1,3-benzodioxol-5-ylmethyl)-N-(3-methylbutyl)-1,3,4-oxadiazole-2-carboxamide has a molecular weight of 317.35 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-ylmethyl)-N-(3-methylbutyl)-1,3,4-oxadiazole-2-carboxamide is sourced from PubChem (CID 22431906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).