N-(1,3-benzodioxol-5-ylmethyl)-5-[[benzyl(3-methylbutanoyl)amino]methyl]-1,2-oxazole-3-carboxamide

C25H27N3O5 — CID 23935975

IUPACN-(1,3-benzodioxol-5-ylmethyl)-5-[[benzyl(3-methylbutanoyl)amino]methyl]-1,2-oxazole-3-carboxamide
SMILESCC(C)CC(=O)N(Cc1ccccc1)Cc1cc(C(=O)NCc2ccc3c(c2)OCO3)no1
InChIInChI=1S/C25H27N3O5/c1-17(2)10-24(29)28(14-18-6-4-3-5-7-18)15-20-12-21(27-33-20)25(30)26-13-19-8-9-22-23(11-19)32-16-31-22/h3-9,11-12,17H,10,13-16H2,1-2H3,(H,26,30)
InChIKeySSJXHVCMTMBPEI-UHFFFAOYSA-N
MW449.51 g/mol
LogP3.91
Rot. Bonds9

About N-(1,3-benzodioxol-5-ylmethyl)-5-[[benzyl(3-methylbutanoyl)amino]methyl]-1,2-oxazole-3-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-5-[[benzyl(3-methylbutanoyl)amino]methyl]-1,2-oxazole-3-carboxamide (PubChem CID 23935975) has the molecular formula C25H27N3O5 and a molecular weight of 449.51 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-5-[[benzyl(3-methylbutanoyl)amino]methyl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-5-[[benzyl(3-methylbutanoyl)amino]methyl]-1,2-oxazole-3-carboxamide
PubChem CID23935975
Molecular FormulaC25H27N3O5
Molecular Weight449.51 g/mol
Exact Mass449.20
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-5-[[benzyl(3-methylbutanoyl)amino]methyl]-1,2-oxazole-3-carboxamide
SMILESCC(C)CC(=O)N(Cc1ccccc1)Cc1cc(C(=O)NCc2ccc3c(c2)OCO3)no1
InChIInChI=1S/C25H27N3O5/c1-17(2)10-24(29)28(14-18-6-4-3-5-7-18)15-20-12-21(27-33-20)25(30)26-13-19-8-9-22-23(11-19)32-16-31-22/h3-9,11-12,17H,10,13-16H2,1-2H3,(H,26,30)
InChIKeySSJXHVCMTMBPEI-UHFFFAOYSA-N
XLogP3.91
TPSA93.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(1,3-benzodioxol-5-ylmethyl)-5-[[benzyl(3-methylbutanoyl)amino]methyl]-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

N-(1,3-benzodioxol-5-ylmethyl)-5-[[benzoyl(pentan-3-yl)amino]methyl]-1,2-oxazole-3-carboxamide
CID 23796256
N-(1,3-benzodioxol-5-ylmethyl)-5-[[benzoyl-[(3,4-dichlorophenyl)methyl]amino]methyl]-1,2-oxazole-3-carboxamide
CID 23965402
N-(1,3-benzodioxol-5-ylmethyl)-5-[[benzoyl(cyclopropyl)amino]methyl]-1,2-oxazole-3-carboxamide
CID 23767437
N-(1,3-benzodioxol-5-ylmethyl)-5-[[(3,4-dimethoxybenzoyl)-(2-methylpropyl)amino]methyl]-1,2-oxazole-3-carboxamide
CID 23876360
N-(1,3-benzodioxol-5-ylmethyl)-5-[[bis[(4-methoxyphenyl)methyl]amino]methyl]-1,2-oxazole-3-carboxamide
CID 23904698
5-[[1,3-benzodioxole-5-carbonyl(2-phenylethyl)amino]methyl]-N-[(4-fluorophenyl)methyl]-1,2-oxazole-3-carboxamide
CID 23885444
N-(1,3-benzodioxol-5-ylmethyl)-5-[[2-(4-methoxyphenyl)ethyl-(4-methylbenzoyl)amino]methyl]-1,2-oxazole-3-carboxamide
CID 23736850
N-(1,3-benzodioxol-5-ylmethyl)-5-[[(4-methoxyphenyl)methyl-[(4-methylphenyl)methyl]amino]methyl]-1,2-oxazole-3-carboxamide
CID 23968520
N-(1,3-benzodioxol-5-ylmethyl)-5-[[cyclopropyl(3-phenylprop-2-enyl)amino]methyl]-1,2-oxazole-3-carboxamide
CID 23987481
5-[[1,3-benzodioxole-5-carbonyl-[(4-fluorophenyl)methyl]amino]methyl]-N-[(4-methoxyphenyl)methyl]-1,2-oxazole-3-carboxamide
CID 23820515
N-(1,3-benzodioxol-5-ylmethyl)-5-(4-methylphenyl)-1,2-oxazole-3-carboxamide
CID 1093805
N-(1,3-benzodioxol-5-ylmethyl)-4-[benzyl(methyl)amino]pyridine-2-carboxamide
CID 109211009

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-[[benzyl(3-methylbutanoyl)amino]methyl]-1,2-oxazole-3-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-[[benzyl(3-methylbutanoyl)amino]methyl]-1,2-oxazole-3-carboxamide (CID 23935975) is N-(1,3-benzodioxol-5-ylmethyl)-5-[[benzyl(3-methylbutanoyl)amino]methyl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-5-[[benzyl(3-methylbutanoyl)amino]methyl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-5-[[benzyl(3-methylbutanoyl)amino]methyl]-1,2-oxazole-3-carboxamide is CC(C)CC(=O)N(Cc1ccccc1)Cc1cc(C(=O)NCc2ccc3c(c2)OCO3)no1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-5-[[benzyl(3-methylbutanoyl)amino]methyl]-1,2-oxazole-3-carboxamide?
The InChIKey is SSJXHVCMTMBPEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O5/c1-17(2)10-24(29)28(14-18-6-4-3-5-7-18)15-20-12-21(27-33-20)25(30)26-13-19-8-9-22-23(11-19)32-16-31-22/h3-9,11-12,17H,10,13-16H2,1-2H3,(H,26,30).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-5-[[benzyl(3-methylbutanoyl)amino]methyl]-1,2-oxazole-3-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-5-[[benzyl(3-methylbutanoyl)amino]methyl]-1,2-oxazole-3-carboxamide has a molecular weight of 449.51 g/mol, XLogP of 3.91, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-5-[[benzyl(3-methylbutanoyl)amino]methyl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 23935975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).