methyl 5-(1,3-benzodioxol-5-ylmethylamino)-3-(4-chlorophenyl)-1,2-oxazole-4-carboxylate

C19H15ClN2O5 — CID 46358766

IUPACmethyl 5-(1,3-benzodioxol-5-ylmethylamino)-3-(4-chlorophenyl)-1,2-oxazole-4-carboxylate
SMILESCOC(=O)c1c(-c2ccc(Cl)cc2)noc1NCc1ccc2c(c1)OCO2
InChIInChI=1S/C19H15ClN2O5/c1-24-19(23)16-17(12-3-5-13(20)6-4-12)22-27-18(16)21-9-11-2-7-14-15(8-11)26-10-25-14/h2-8,21H,9-10H2,1H3
InChIKeyJOGYYTUZYDSKAD-UHFFFAOYSA-N
MW386.79 g/mol
LogP4.12
Rot. Bonds5

About methyl 5-(1,3-benzodioxol-5-ylmethylamino)-3-(4-chlorophenyl)-1,2-oxazole-4-carboxylate

methyl 5-(1,3-benzodioxol-5-ylmethylamino)-3-(4-chlorophenyl)-1,2-oxazole-4-carboxylate (PubChem CID 46358766) has the molecular formula C19H15ClN2O5 and a molecular weight of 386.79 g/mol. Its IUPAC name is methyl 5-(1,3-benzodioxol-5-ylmethylamino)-3-(4-chlorophenyl)-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-(1,3-benzodioxol-5-ylmethylamino)-3-(4-chlorophenyl)-1,2-oxazole-4-carboxylate
PubChem CID46358766
Molecular FormulaC19H15ClN2O5
Molecular Weight386.79 g/mol
Exact Mass386.07
IUPAC Namemethyl 5-(1,3-benzodioxol-5-ylmethylamino)-3-(4-chlorophenyl)-1,2-oxazole-4-carboxylate
SMILESCOC(=O)c1c(-c2ccc(Cl)cc2)noc1NCc1ccc2c(c1)OCO2
InChIInChI=1S/C19H15ClN2O5/c1-24-19(23)16-17(12-3-5-13(20)6-4-12)22-27-18(16)21-9-11-2-7-14-15(8-11)26-10-25-14/h2-8,21H,9-10H2,1H3
InChIKeyJOGYYTUZYDSKAD-UHFFFAOYSA-N
XLogP4.12
TPSA82.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.79
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 5-(1,3-benzodioxol-5-ylmethylamino)-3-(4-chlorophenyl)-1,2-oxazole-4-carboxylate 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

methyl 3-(4-fluorophenyl)-5-[(4-fluorophenyl)methylamino]-1,2-oxazole-4-carboxylate
CID 22581820
methyl 5-[[4-(dimethylamino)phenyl]methylamino]-3-(4-fluorophenyl)-1,2-oxazole-4-carboxylate
CID 46358776
N'-(1,3-benzodioxol-5-ylmethyl)-N-[(4-chlorophenyl)methyl]oxamide
CID 7769074
methyl 6-(1,3-benzodioxol-5-ylmethylamino)pyridazine-3-carboxylate
CID 60757560
5-(1,3-benzodioxol-5-ylmethylamino)-N-(4-fluorophenyl)-3-methyl-1,2-oxazole-4-carboxamide
CID 71694728
N-(1,3-benzodioxol-5-ylmethyl)-5-(4-chlorophenyl)-1,3,4-oxadiazole-2-carboxamide
CID 110391526
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-chlorobenzoate
CID 2629283
1-(1,3-benzodioxol-5-ylmethyl)-3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylguanidine
CID 111612291
5-(1,3-benzodioxol-5-ylmethylamino)-2-(4-chlorophenyl)-1,3-oxazole-4-carbonitrile
CID 40622216
N-(1,3-benzodioxol-5-ylmethyl)-5-methyl-3-(3,4,5-trimethoxyphenyl)-1,2-oxazole-4-carboxamide
CID 25058216
methyl 4-(1,3-benzodioxol-5-ylmethyl)-2-[[2-(4-chlorobenzoyl)oxyacetyl]amino]-5-methylthiophene-3-carboxylate
CID 23992463
methyl 4-(1,3-benzodioxol-5-ylmethylsulfamoylmethyl)benzoate
CID 46763337

Frequently Asked Questions

What is the IUPAC name of methyl 5-(1,3-benzodioxol-5-ylmethylamino)-3-(4-chlorophenyl)-1,2-oxazole-4-carboxylate?
The IUPAC name of methyl 5-(1,3-benzodioxol-5-ylmethylamino)-3-(4-chlorophenyl)-1,2-oxazole-4-carboxylate (CID 46358766) is methyl 5-(1,3-benzodioxol-5-ylmethylamino)-3-(4-chlorophenyl)-1,2-oxazole-4-carboxylate.
What is the SMILES notation for methyl 5-(1,3-benzodioxol-5-ylmethylamino)-3-(4-chlorophenyl)-1,2-oxazole-4-carboxylate?
The canonical SMILES for methyl 5-(1,3-benzodioxol-5-ylmethylamino)-3-(4-chlorophenyl)-1,2-oxazole-4-carboxylate is COC(=O)c1c(-c2ccc(Cl)cc2)noc1NCc1ccc2c(c1)OCO2.
What is the InChIKey of methyl 5-(1,3-benzodioxol-5-ylmethylamino)-3-(4-chlorophenyl)-1,2-oxazole-4-carboxylate?
The InChIKey is JOGYYTUZYDSKAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN2O5/c1-24-19(23)16-17(12-3-5-13(20)6-4-12)22-27-18(16)21-9-11-2-7-14-15(8-11)26-10-25-14/h2-8,21H,9-10H2,1H3.
What are the key properties of methyl 5-(1,3-benzodioxol-5-ylmethylamino)-3-(4-chlorophenyl)-1,2-oxazole-4-carboxylate?
methyl 5-(1,3-benzodioxol-5-ylmethylamino)-3-(4-chlorophenyl)-1,2-oxazole-4-carboxylate has a molecular weight of 386.79 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(1,3-benzodioxol-5-ylmethylamino)-3-(4-chlorophenyl)-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 46358766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).