methyl 5-benzyl-3-[[(2,5-dichlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4H-1,2-oxazole-5-carboxylate

C25H28Cl2N2O5 — CID 163398704

IUPACmethyl 5-benzyl-3-[[(2,5-dichlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4H-1,2-oxazole-5-carboxylate
SMILESCOC(=O)C1(Cc2ccccc2)CC(CN(Cc2cc(Cl)ccc2Cl)C(=O)OC(C)(C)C)=NO1
InChIInChI=1S/C25H28Cl2N2O5/c1-24(2,3)33-23(31)29(15-18-12-19(26)10-11-21(18)27)16-20-14-25(34-28-20,22(30)32-4)13-17-8-6-5-7-9-17/h5-12H,13-16H2,1-4H3
InChIKeyCULIYXLCCHHJJD-UHFFFAOYSA-N
MW507.41 g/mol
LogP5.66
Rot. Bonds7

About methyl 5-benzyl-3-[[(2,5-dichlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4H-1,2-oxazole-5-carboxylate

methyl 5-benzyl-3-[[(2,5-dichlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4H-1,2-oxazole-5-carboxylate (PubChem CID 163398704) has the molecular formula C25H28Cl2N2O5 and a molecular weight of 507.41 g/mol. Its IUPAC name is methyl 5-benzyl-3-[[(2,5-dichlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4H-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 5-benzyl-3-[[(2,5-dichlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4H-1,2-oxazole-5-carboxylate
PubChem CID163398704
Molecular FormulaC25H28Cl2N2O5
Molecular Weight507.41 g/mol
Exact Mass506.14
IUPAC Namemethyl 5-benzyl-3-[[(2,5-dichlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4H-1,2-oxazole-5-carboxylate
SMILESCOC(=O)C1(Cc2ccccc2)CC(CN(Cc2cc(Cl)ccc2Cl)C(=O)OC(C)(C)C)=NO1
InChIInChI=1S/C25H28Cl2N2O5/c1-24(2,3)33-23(31)29(15-18-12-19(26)10-11-21(18)27)16-20-14-25(34-28-20,22(30)32-4)13-17-8-6-5-7-9-17/h5-12H,13-16H2,1-4H3
InChIKeyCULIYXLCCHHJJD-UHFFFAOYSA-N
XLogP5.66
TPSA77.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.41
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 5-benzyl-3-[[(2,5-dichlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4H-1,2-oxazole-5-carboxylate with MolForge

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Related Compounds

methyl 5-benzyl-3-[(3-chlorophenyl)methoxymethyl]-4H-1,2-oxazole-5-carboxylate
CID 163398230
methyl 5-benzyl-3-[(3-methylphenyl)methoxymethyl]-4H-1,2-oxazole-5-carboxylate
CID 163398802
methyl 5-benzyl-3-[(3-methoxyphenyl)methoxymethyl]-4H-1,2-oxazole-5-carboxylate
CID 163398887
tert-butyl N-[(2,5-dichlorophenyl)methyl]-N-(2-hydroxyiminoethyl)carbamate
CID 163398557
methyl 5-benzyl-3-[[(3-methylpyridine-2-carbonyl)amino]methyl]-4H-1,2-oxazole-5-carboxylate
CID 163397990
ethyl 3-(aminomethyl)-5-[(4-chlorophenyl)methyl]-4H-1,2-oxazole-5-carboxylate
CID 163398510
methyl 3-[(1S)-1-aminoethyl]-5-benzyl-4H-1,2-oxazole-5-carboxylate;hydrochloride
CID 163398898
methyl 3-[(1S)-1-amino-2-methylpropyl]-5-benzyl-4H-1,2-oxazole-5-carboxylate
CID 163398843
[1-[[5-benzyl-3-[[(2,5-dichlorophenyl)sulfonylamino]methyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid
CID 174058437
methyl 5-benzyl-3-[(quinoline-8-carbonylamino)methyl]-4H-1,2-oxazole-5-carboxylate
CID 163398107
tert-butyl N-(2-aminoethyl)-N-[(3-chlorophenyl)methyl]carbamate
CID 25209338
methyl 5-(aminomethyl)-3-(5-chloro-2-methylphenyl)-4H-1,2-oxazole-5-carboxylate
CID 82371789

Frequently Asked Questions

What is the IUPAC name of methyl 5-benzyl-3-[[(2,5-dichlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4H-1,2-oxazole-5-carboxylate?
The IUPAC name of methyl 5-benzyl-3-[[(2,5-dichlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4H-1,2-oxazole-5-carboxylate (CID 163398704) is methyl 5-benzyl-3-[[(2,5-dichlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4H-1,2-oxazole-5-carboxylate.
What is the SMILES notation for methyl 5-benzyl-3-[[(2,5-dichlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4H-1,2-oxazole-5-carboxylate?
The canonical SMILES for methyl 5-benzyl-3-[[(2,5-dichlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4H-1,2-oxazole-5-carboxylate is COC(=O)C1(Cc2ccccc2)CC(CN(Cc2cc(Cl)ccc2Cl)C(=O)OC(C)(C)C)=NO1.
What is the InChIKey of methyl 5-benzyl-3-[[(2,5-dichlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4H-1,2-oxazole-5-carboxylate?
The InChIKey is CULIYXLCCHHJJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28Cl2N2O5/c1-24(2,3)33-23(31)29(15-18-12-19(26)10-11-21(18)27)16-20-14-25(34-28-20,22(30)32-4)13-17-8-6-5-7-9-17/h5-12H,13-16H2,1-4H3.
What are the key properties of methyl 5-benzyl-3-[[(2,5-dichlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4H-1,2-oxazole-5-carboxylate?
methyl 5-benzyl-3-[[(2,5-dichlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4H-1,2-oxazole-5-carboxylate has a molecular weight of 507.41 g/mol, XLogP of 5.66, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-benzyl-3-[[(2,5-dichlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4H-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 163398704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).