2-[[1,3-benzodioxol-5-ylmethyl-[(4-methylphenyl)methyl]amino]methyl]-N-[(4-fluorophenyl)methyl]-1,3-oxazole-4-carboxamide

C28H26FN3O4 — CID 42832158

IUPAC2-[[1,3-benzodioxol-5-ylmethyl-[(4-methylphenyl)methyl]amino]methyl]-N-[(4-fluorophenyl)methyl]-1,3-oxazole-4-carboxamide
SMILESCc1ccc(CN(Cc2ccc3c(c2)OCO3)Cc2nc(C(=O)NCc3ccc(F)cc3)co2)cc1
InChIInChI=1S/C28H26FN3O4/c1-19-2-4-21(5-3-19)14-32(15-22-8-11-25-26(12-22)36-18-35-25)16-27-31-24(17-34-27)28(33)30-13-20-6-9-23(29)10-7-20/h2-12,17H,13-16,18H2,1H3,(H,30,33)
InChIKeyUZGXOKSTQGNLHB-UHFFFAOYSA-N
MW487.53 g/mol
LogP4.98
Rot. Bonds9

About 2-[[1,3-benzodioxol-5-ylmethyl-[(4-methylphenyl)methyl]amino]methyl]-N-[(4-fluorophenyl)methyl]-1,3-oxazole-4-carboxamide

2-[[1,3-benzodioxol-5-ylmethyl-[(4-methylphenyl)methyl]amino]methyl]-N-[(4-fluorophenyl)methyl]-1,3-oxazole-4-carboxamide (PubChem CID 42832158) has the molecular formula C28H26FN3O4 and a molecular weight of 487.53 g/mol. Its IUPAC name is 2-[[1,3-benzodioxol-5-ylmethyl-[(4-methylphenyl)methyl]amino]methyl]-N-[(4-fluorophenyl)methyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-[[1,3-benzodioxol-5-ylmethyl-[(4-methylphenyl)methyl]amino]methyl]-N-[(4-fluorophenyl)methyl]-1,3-oxazole-4-carboxamide
PubChem CID42832158
Molecular FormulaC28H26FN3O4
Molecular Weight487.53 g/mol
Exact Mass487.19
IUPAC Name2-[[1,3-benzodioxol-5-ylmethyl-[(4-methylphenyl)methyl]amino]methyl]-N-[(4-fluorophenyl)methyl]-1,3-oxazole-4-carboxamide
SMILESCc1ccc(CN(Cc2ccc3c(c2)OCO3)Cc2nc(C(=O)NCc3ccc(F)cc3)co2)cc1
InChIInChI=1S/C28H26FN3O4/c1-19-2-4-21(5-3-19)14-32(15-22-8-11-25-26(12-22)36-18-35-25)16-27-31-24(17-34-27)28(33)30-13-20-6-9-23(29)10-7-20/h2-12,17H,13-16,18H2,1H3,(H,30,33)
InChIKeyUZGXOKSTQGNLHB-UHFFFAOYSA-N
XLogP4.98
TPSA76.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.53
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-benzyl-2-[[(2,4-dimethylphenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 46000381
2-[[1,3-benzodioxol-5-ylmethyl-[(2,4-dimethylphenyl)methyl]amino]methyl]-N-[2-(dimethylamino)ethyl]-1,3-oxazole-4-carboxamide
CID 83283019
N-[(4-fluorophenyl)methyl]-2-[[(4-methylphenyl)methyl-(2-morpholin-4-ylethyl)amino]methyl]-1,3-oxazole-4-carboxamide
CID 42833466
N-(1,3-benzodioxol-5-ylmethyl)-2-[[cyclopropylmethyl-[(2,5-dimethylphenyl)methyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 42834702
2-[[(4-fluorophenyl)methyl-[(3-methylphenyl)methyl]amino]methyl]-N-(furan-2-ylmethyl)-1,3-oxazole-4-carboxamide
CID 46000365
2-[[1,3-benzodioxol-5-ylmethyl-[(2,4-dimethylphenyl)methyl]amino]methyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,3-oxazole-4-carboxamide
CID 93156251
2-[[1,3-benzodioxol-5-ylmethyl(3-methylbutan-2-yl)amino]methyl]-N-benzyl-1,3-oxazole-4-carboxamide
CID 42831995
N-benzyl-2-[[benzyl-[(2,4-dimethylphenyl)methyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 46002413
2-[[1,3-benzodioxol-5-ylmethyl-[(4-tert-butylphenyl)methyl]amino]methyl]-1,3-oxazole-4-carboxylic acid
CID 42829541
2-[[(4-fluorophenyl)methyl-[(3-methylphenyl)methyl]amino]methyl]-N-(2-methoxyethyl)-1,3-oxazole-4-carboxamide
CID 46000364
2-[[1,3-benzodioxol-5-ylmethyl-[(4-tert-butylphenyl)methyl]amino]methyl]-N-cyclopropyl-1,3-oxazole-4-carboxamide
CID 42830812
2-[[1,3-benzodioxol-5-ylmethyl-[(2,4-difluorophenyl)methyl]amino]methyl]-N-[(1S)-1-phenylethyl]-1,3-oxazole-4-carboxamide
CID 93155594

Frequently Asked Questions

What is the IUPAC name of 2-[[1,3-benzodioxol-5-ylmethyl-[(4-methylphenyl)methyl]amino]methyl]-N-[(4-fluorophenyl)methyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-[[1,3-benzodioxol-5-ylmethyl-[(4-methylphenyl)methyl]amino]methyl]-N-[(4-fluorophenyl)methyl]-1,3-oxazole-4-carboxamide (CID 42832158) is 2-[[1,3-benzodioxol-5-ylmethyl-[(4-methylphenyl)methyl]amino]methyl]-N-[(4-fluorophenyl)methyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-[[1,3-benzodioxol-5-ylmethyl-[(4-methylphenyl)methyl]amino]methyl]-N-[(4-fluorophenyl)methyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-[[1,3-benzodioxol-5-ylmethyl-[(4-methylphenyl)methyl]amino]methyl]-N-[(4-fluorophenyl)methyl]-1,3-oxazole-4-carboxamide is Cc1ccc(CN(Cc2ccc3c(c2)OCO3)Cc2nc(C(=O)NCc3ccc(F)cc3)co2)cc1.
What is the InChIKey of 2-[[1,3-benzodioxol-5-ylmethyl-[(4-methylphenyl)methyl]amino]methyl]-N-[(4-fluorophenyl)methyl]-1,3-oxazole-4-carboxamide?
The InChIKey is UZGXOKSTQGNLHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN3O4/c1-19-2-4-21(5-3-19)14-32(15-22-8-11-25-26(12-22)36-18-35-25)16-27-31-24(17-34-27)28(33)30-13-20-6-9-23(29)10-7-20/h2-12,17H,13-16,18H2,1H3,(H,30,33).
What are the key properties of 2-[[1,3-benzodioxol-5-ylmethyl-[(4-methylphenyl)methyl]amino]methyl]-N-[(4-fluorophenyl)methyl]-1,3-oxazole-4-carboxamide?
2-[[1,3-benzodioxol-5-ylmethyl-[(4-methylphenyl)methyl]amino]methyl]-N-[(4-fluorophenyl)methyl]-1,3-oxazole-4-carboxamide has a molecular weight of 487.53 g/mol, XLogP of 4.98, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1,3-benzodioxol-5-ylmethyl-[(4-methylphenyl)methyl]amino]methyl]-N-[(4-fluorophenyl)methyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 42832158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).