N-(6-amino-1,3-benzodioxol-5-yl)-2,4-dimethyl-1,3-oxazole-5-carboxamide

C13H13N3O4 — CID 81483575

IUPACN-(6-amino-1,3-benzodioxol-5-yl)-2,4-dimethyl-1,3-oxazole-5-carboxamide
SMILESCc1nc(C)c(C(=O)Nc2cc3c(cc2N)OCO3)o1
InChIInChI=1S/C13H13N3O4/c1-6-12(20-7(2)15-6)13(17)16-9-4-11-10(3-8(9)14)18-5-19-11/h3-4H,5,14H2,1-2H3,(H,16,17)
InChIKeyQIYHGOASNSGLED-UHFFFAOYSA-N
MW275.26 g/mol
LogP1.85
Rot. Bonds2

About N-(6-amino-1,3-benzodioxol-5-yl)-2,4-dimethyl-1,3-oxazole-5-carboxamide

N-(6-amino-1,3-benzodioxol-5-yl)-2,4-dimethyl-1,3-oxazole-5-carboxamide (PubChem CID 81483575) has the molecular formula C13H13N3O4 and a molecular weight of 275.26 g/mol. Its IUPAC name is N-(6-amino-1,3-benzodioxol-5-yl)-2,4-dimethyl-1,3-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-(6-amino-1,3-benzodioxol-5-yl)-2,4-dimethyl-1,3-oxazole-5-carboxamide
PubChem CID81483575
Molecular FormulaC13H13N3O4
Molecular Weight275.26 g/mol
Exact Mass275.09
IUPAC NameN-(6-amino-1,3-benzodioxol-5-yl)-2,4-dimethyl-1,3-oxazole-5-carboxamide
SMILESCc1nc(C)c(C(=O)Nc2cc3c(cc2N)OCO3)o1
InChIInChI=1S/C13H13N3O4/c1-6-12(20-7(2)15-6)13(17)16-9-4-11-10(3-8(9)14)18-5-19-11/h3-4H,5,14H2,1-2H3,(H,16,17)
InChIKeyQIYHGOASNSGLED-UHFFFAOYSA-N
XLogP1.85
TPSA99.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1,3-benzodioxol-5-yl)-2,4-dimethyl-1,3-oxazole-5-carboxamide?
The IUPAC name of N-(6-amino-1,3-benzodioxol-5-yl)-2,4-dimethyl-1,3-oxazole-5-carboxamide (CID 81483575) is N-(6-amino-1,3-benzodioxol-5-yl)-2,4-dimethyl-1,3-oxazole-5-carboxamide.
What is the SMILES notation for N-(6-amino-1,3-benzodioxol-5-yl)-2,4-dimethyl-1,3-oxazole-5-carboxamide?
The canonical SMILES for N-(6-amino-1,3-benzodioxol-5-yl)-2,4-dimethyl-1,3-oxazole-5-carboxamide is Cc1nc(C)c(C(=O)Nc2cc3c(cc2N)OCO3)o1.
What is the InChIKey of N-(6-amino-1,3-benzodioxol-5-yl)-2,4-dimethyl-1,3-oxazole-5-carboxamide?
The InChIKey is QIYHGOASNSGLED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4/c1-6-12(20-7(2)15-6)13(17)16-9-4-11-10(3-8(9)14)18-5-19-11/h3-4H,5,14H2,1-2H3,(H,16,17).
What are the key properties of N-(6-amino-1,3-benzodioxol-5-yl)-2,4-dimethyl-1,3-oxazole-5-carboxamide?
N-(6-amino-1,3-benzodioxol-5-yl)-2,4-dimethyl-1,3-oxazole-5-carboxamide has a molecular weight of 275.26 g/mol, XLogP of 1.85, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-1,3-benzodioxol-5-yl)-2,4-dimethyl-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 81483575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).