ethyl 3-(4-chlorophenyl)-5-[[1-[3-(dimethylamino)propyl]-5-oxopyrrolidine-3-carbonyl]amino]-1,2-oxazole-4-carboxylate

C22H27ClN4O5 — CID 108800338

IUPACethyl 3-(4-chlorophenyl)-5-[[1-[3-(dimethylamino)propyl]-5-oxopyrrolidine-3-carbonyl]amino]-1,2-oxazole-4-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(Cl)cc2)noc1NC(=O)C1CC(=O)N(CCCN(C)C)C1
InChIInChI=1S/C22H27ClN4O5/c1-4-31-22(30)18-19(14-6-8-16(23)9-7-14)25-32-21(18)24-20(29)15-12-17(28)27(13-15)11-5-10-26(2)3/h6-9,15H,4-5,10-13H2,1-3H3,(H,24,29)
InChIKeyCOMFTDSUDCGXCI-UHFFFAOYSA-N
MW462.93 g/mol
LogP2.91
Rot. Bonds9

About ethyl 3-(4-chlorophenyl)-5-[[1-[3-(dimethylamino)propyl]-5-oxopyrrolidine-3-carbonyl]amino]-1,2-oxazole-4-carboxylate

ethyl 3-(4-chlorophenyl)-5-[[1-[3-(dimethylamino)propyl]-5-oxopyrrolidine-3-carbonyl]amino]-1,2-oxazole-4-carboxylate (PubChem CID 108800338) has the molecular formula C22H27ClN4O5 and a molecular weight of 462.93 g/mol. Its IUPAC name is ethyl 3-(4-chlorophenyl)-5-[[1-[3-(dimethylamino)propyl]-5-oxopyrrolidine-3-carbonyl]amino]-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-chlorophenyl)-5-[[1-[3-(dimethylamino)propyl]-5-oxopyrrolidine-3-carbonyl]amino]-1,2-oxazole-4-carboxylate
PubChem CID108800338
Molecular FormulaC22H27ClN4O5
Molecular Weight462.93 g/mol
Exact Mass462.17
IUPAC Nameethyl 3-(4-chlorophenyl)-5-[[1-[3-(dimethylamino)propyl]-5-oxopyrrolidine-3-carbonyl]amino]-1,2-oxazole-4-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(Cl)cc2)noc1NC(=O)C1CC(=O)N(CCCN(C)C)C1
InChIInChI=1S/C22H27ClN4O5/c1-4-31-22(30)18-19(14-6-8-16(23)9-7-14)25-32-21(18)24-20(29)15-12-17(28)27(13-15)11-5-10-26(2)3/h6-9,15H,4-5,10-13H2,1-3H3,(H,24,29)
InChIKeyCOMFTDSUDCGXCI-UHFFFAOYSA-N
XLogP2.91
TPSA104.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.93
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 3-(4-chlorophenyl)-5-[[1-[3-(dimethylamino)propyl]-5-oxopyrrolidine-3-carbonyl]amino]-1,2-oxazole-4-carboxylate with MolForge

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Related Compounds

ethyl 3-(4-chlorophenyl)-5-(cyclopropanecarbonylamino)-1,2-oxazole-4-carboxylate
CID 108742821
ethyl 5-[(4-butylcyclohexanecarbonyl)amino]-3-(4-chlorophenyl)-1,2-oxazole-4-carboxylate
CID 108742814
ethyl 3-(4-chlorophenyl)-5-(2-methylpropanoylamino)-1,2-oxazole-4-carboxylate
CID 108742858
ethyl 3-(4-chlorophenyl)-5-(propanoylamino)-1,2-oxazole-4-carboxylate
CID 108742866
propyl 4-[[1-[3-(dimethylamino)propyl]-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 108800269
methyl 3-(2,6-dichlorophenyl)-5-[[1-(2-methoxyethyl)-5-oxopyrrolidine-3-carbonyl]amino]-1,2-oxazole-4-carboxylate
CID 108746329
diethyl 2-[[1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-5-methylfuran-3,4-dicarboxylate
CID 108800125
4-[3-(4-chlorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carbonyl]-1-[3-(dimethylamino)propyl]pyrrolidin-2-one
CID 108809927
1-[3-(dimethylamino)propyl]-N-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 108800213
methyl 4-[[1-[3-(dimethylamino)propyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-hydroxybenzoate
CID 108800381
1-[3-(dimethylamino)propyl]-5-oxo-N-(4-propan-2-ylphenyl)pyrrolidine-3-carboxamide
CID 108787281
ethyl 5-[(6-chloro-2-methylpyrimidin-4-yl)amino]-3-(4-chlorophenyl)-1,2-oxazole-4-carboxylate
CID 108777355

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-chlorophenyl)-5-[[1-[3-(dimethylamino)propyl]-5-oxopyrrolidine-3-carbonyl]amino]-1,2-oxazole-4-carboxylate?
The IUPAC name of ethyl 3-(4-chlorophenyl)-5-[[1-[3-(dimethylamino)propyl]-5-oxopyrrolidine-3-carbonyl]amino]-1,2-oxazole-4-carboxylate (CID 108800338) is ethyl 3-(4-chlorophenyl)-5-[[1-[3-(dimethylamino)propyl]-5-oxopyrrolidine-3-carbonyl]amino]-1,2-oxazole-4-carboxylate.
What is the SMILES notation for ethyl 3-(4-chlorophenyl)-5-[[1-[3-(dimethylamino)propyl]-5-oxopyrrolidine-3-carbonyl]amino]-1,2-oxazole-4-carboxylate?
The canonical SMILES for ethyl 3-(4-chlorophenyl)-5-[[1-[3-(dimethylamino)propyl]-5-oxopyrrolidine-3-carbonyl]amino]-1,2-oxazole-4-carboxylate is CCOC(=O)c1c(-c2ccc(Cl)cc2)noc1NC(=O)C1CC(=O)N(CCCN(C)C)C1.
What is the InChIKey of ethyl 3-(4-chlorophenyl)-5-[[1-[3-(dimethylamino)propyl]-5-oxopyrrolidine-3-carbonyl]amino]-1,2-oxazole-4-carboxylate?
The InChIKey is COMFTDSUDCGXCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN4O5/c1-4-31-22(30)18-19(14-6-8-16(23)9-7-14)25-32-21(18)24-20(29)15-12-17(28)27(13-15)11-5-10-26(2)3/h6-9,15H,4-5,10-13H2,1-3H3,(H,24,29).
What are the key properties of ethyl 3-(4-chlorophenyl)-5-[[1-[3-(dimethylamino)propyl]-5-oxopyrrolidine-3-carbonyl]amino]-1,2-oxazole-4-carboxylate?
ethyl 3-(4-chlorophenyl)-5-[[1-[3-(dimethylamino)propyl]-5-oxopyrrolidine-3-carbonyl]amino]-1,2-oxazole-4-carboxylate has a molecular weight of 462.93 g/mol, XLogP of 2.91, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-chlorophenyl)-5-[[1-[3-(dimethylamino)propyl]-5-oxopyrrolidine-3-carbonyl]amino]-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 108800338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).