N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-benzyl-5-(2,5-dimethylphenyl)-1,2-oxazole-3-carboxamide

C29H27N3O5 — CID 51070748

IUPACN-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-benzyl-5-(2,5-dimethylphenyl)-1,2-oxazole-3-carboxamide
SMILESCc1ccc(C)c(-c2cc(C(=O)N(CC(=O)NCc3ccc4c(c3)OCO4)Cc3ccccc3)no2)c1
InChIInChI=1S/C29H27N3O5/c1-19-8-9-20(2)23(12-19)26-14-24(31-37-26)29(34)32(16-21-6-4-3-5-7-21)17-28(33)30-15-22-10-11-25-27(13-22)36-18-35-25/h3-14H,15-18H2,1-2H3,(H,30,33)
InChIKeyXMIBNYXWPFGLDV-UHFFFAOYSA-N
MW497.55 g/mol
LogP4.65
Rot. Bonds8

About N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-benzyl-5-(2,5-dimethylphenyl)-1,2-oxazole-3-carboxamide

N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-benzyl-5-(2,5-dimethylphenyl)-1,2-oxazole-3-carboxamide (PubChem CID 51070748) has the molecular formula C29H27N3O5 and a molecular weight of 497.55 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-benzyl-5-(2,5-dimethylphenyl)-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-benzyl-5-(2,5-dimethylphenyl)-1,2-oxazole-3-carboxamide
PubChem CID51070748
Molecular FormulaC29H27N3O5
Molecular Weight497.55 g/mol
Exact Mass497.20
IUPAC NameN-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-benzyl-5-(2,5-dimethylphenyl)-1,2-oxazole-3-carboxamide
SMILESCc1ccc(C)c(-c2cc(C(=O)N(CC(=O)NCc3ccc4c(c3)OCO4)Cc3ccccc3)no2)c1
InChIInChI=1S/C29H27N3O5/c1-19-8-9-20(2)23(12-19)26-14-24(31-37-26)29(34)32(16-21-6-4-3-5-7-21)17-28(33)30-15-22-10-11-25-27(13-22)36-18-35-25/h3-14H,15-18H2,1-2H3,(H,30,33)
InChIKeyXMIBNYXWPFGLDV-UHFFFAOYSA-N
XLogP4.65
TPSA93.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.55
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-benzyl-5-(2,5-dimethylphenyl)-1,2-oxazole-3-carboxamide with MolForge

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

Launch Full Analysis

Related Compounds

2-[acetyl(benzyl)amino]-N-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 113161193
N-[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-5-(2,5-dimethylphenyl)-1,2-oxazole-3-carboxamide
CID 93144013
2-[acetyl-[(3-methylphenyl)methyl]amino]-N-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 113161585
N-(1,3-benzodioxol-5-ylmethyl)-2-[methyl-[(2-methylphenyl)methyl]amino]acetamide
CID 8964172
N-(1,3-benzodioxol-5-ylmethyl)-5-(4-methylphenyl)-1,2-oxazole-3-carboxamide
CID 1093805
N-(1,3-benzodioxol-5-ylmethyl)-2-(N-benzylanilino)acetamide
CID 108998861
N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]thiadiazole-4-carboxamide
CID 24792388
N-(1,3-benzodioxol-5-ylmethyl)-N'-(2,4-dimethylphenyl)propanediamide
CID 108947199
2-[benzenesulfonyl(benzyl)amino]-N-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 21380257
N-benzyl-N-[2-(furan-2-ylmethylamino)-2-oxoethyl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 51069903
2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(pyridin-2-ylmethyl)acetamide
CID 113163231
2-[acetyl-[(2-fluorophenyl)methyl]amino]-N-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 113162169

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-benzyl-5-(2,5-dimethylphenyl)-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-benzyl-5-(2,5-dimethylphenyl)-1,2-oxazole-3-carboxamide (CID 51070748) is N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-benzyl-5-(2,5-dimethylphenyl)-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-benzyl-5-(2,5-dimethylphenyl)-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-benzyl-5-(2,5-dimethylphenyl)-1,2-oxazole-3-carboxamide is Cc1ccc(C)c(-c2cc(C(=O)N(CC(=O)NCc3ccc4c(c3)OCO4)Cc3ccccc3)no2)c1.
What is the InChIKey of N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-benzyl-5-(2,5-dimethylphenyl)-1,2-oxazole-3-carboxamide?
The InChIKey is XMIBNYXWPFGLDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O5/c1-19-8-9-20(2)23(12-19)26-14-24(31-37-26)29(34)32(16-21-6-4-3-5-7-21)17-28(33)30-15-22-10-11-25-27(13-22)36-18-35-25/h3-14H,15-18H2,1-2H3,(H,30,33).
What are the key properties of N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-benzyl-5-(2,5-dimethylphenyl)-1,2-oxazole-3-carboxamide?
N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-benzyl-5-(2,5-dimethylphenyl)-1,2-oxazole-3-carboxamide has a molecular weight of 497.55 g/mol, XLogP of 4.65, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-benzyl-5-(2,5-dimethylphenyl)-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 51070748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).