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

C17H21N3O4 — CID 3682092

IUPAC2-(1-amino-3-methylbutyl)-N-(1,3-benzodioxol-5-ylmethyl)-1,3-oxazole-4-carboxamide
SMILESCC(C)CC(N)c1nc(C(=O)NCc2ccc3c(c2)OCO3)co1
InChIInChI=1S/C17H21N3O4/c1-10(2)5-12(18)17-20-13(8-22-17)16(21)19-7-11-3-4-14-15(6-11)24-9-23-14/h3-4,6,8,10,12H,5,7,9,18H2,1-2H3,(H,19,21)
InChIKeyWXWBPJUNZZCCAO-UHFFFAOYSA-N
MW331.37 g/mol
LogP2.38
Rot. Bonds6

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

2-(1-amino-3-methylbutyl)-N-(1,3-benzodioxol-5-ylmethyl)-1,3-oxazole-4-carboxamide (PubChem CID 3682092) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is 2-(1-amino-3-methylbutyl)-N-(1,3-benzodioxol-5-ylmethyl)-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-(1-amino-3-methylbutyl)-N-(1,3-benzodioxol-5-ylmethyl)-1,3-oxazole-4-carboxamide
PubChem CID3682092
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Name2-(1-amino-3-methylbutyl)-N-(1,3-benzodioxol-5-ylmethyl)-1,3-oxazole-4-carboxamide
SMILESCC(C)CC(N)c1nc(C(=O)NCc2ccc3c(c2)OCO3)co1
InChIInChI=1S/C17H21N3O4/c1-10(2)5-12(18)17-20-13(8-22-17)16(21)19-7-11-3-4-14-15(6-11)24-9-23-14/h3-4,6,8,10,12H,5,7,9,18H2,1-2H3,(H,19,21)
InChIKeyWXWBPJUNZZCCAO-UHFFFAOYSA-N
XLogP2.38
TPSA99.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-(1-amino-3-methylbutyl)-N-(1,3-benzodioxol-5-ylmethyl)-1,3-oxazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(1-amino-3-methylbutyl)-N-(1,3-benzodioxol-5-ylmethyl)-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-(1-amino-3-methylbutyl)-N-(1,3-benzodioxol-5-ylmethyl)-1,3-oxazole-4-carboxamide (CID 3682092) is 2-(1-amino-3-methylbutyl)-N-(1,3-benzodioxol-5-ylmethyl)-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-(1-amino-3-methylbutyl)-N-(1,3-benzodioxol-5-ylmethyl)-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-(1-amino-3-methylbutyl)-N-(1,3-benzodioxol-5-ylmethyl)-1,3-oxazole-4-carboxamide is CC(C)CC(N)c1nc(C(=O)NCc2ccc3c(c2)OCO3)co1.
What is the InChIKey of 2-(1-amino-3-methylbutyl)-N-(1,3-benzodioxol-5-ylmethyl)-1,3-oxazole-4-carboxamide?
The InChIKey is WXWBPJUNZZCCAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4/c1-10(2)5-12(18)17-20-13(8-22-17)16(21)19-7-11-3-4-14-15(6-11)24-9-23-14/h3-4,6,8,10,12H,5,7,9,18H2,1-2H3,(H,19,21).
What are the key properties of 2-(1-amino-3-methylbutyl)-N-(1,3-benzodioxol-5-ylmethyl)-1,3-oxazole-4-carboxamide?
2-(1-amino-3-methylbutyl)-N-(1,3-benzodioxol-5-ylmethyl)-1,3-oxazole-4-carboxamide has a molecular weight of 331.37 g/mol, XLogP of 2.38, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-amino-3-methylbutyl)-N-(1,3-benzodioxol-5-ylmethyl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 3682092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).